2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C97H124B3Br2ClN12O14 — CID 158929660

IUPAC2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc2n1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1C.CCOC(=O)c1cc2cc(Br)ccc2[nH]1.CCOC(=O)c1cc2cc(Br)ccc2n1C.Clc1cc(NCCCN2CCCCC2)c2cnccc2n1
InChIInChI=1S/C28H33N5O2.C18H24BNO4.C16H21ClN4.C12H24B2O4.C12H12BrNO2.C11H10BrNO2/c1-3-35-28(34)27-17-21-16-20(8-9-26(21)32(27)2)24-18-25(22-19-29-12-10-23(22)31-24)30-11-7-15-33-13-5-4-6-14-33;1-7-22-16(21)15-11-12-10-13(8-9-14(12)20(15)6)19-23-17(2,3)18(4,5)24-19;17-16-11-15(13-12-18-7-5-14(13)20-16)19-6-4-10-21-8-2-1-3-9-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h8-10,12,16-19H,3-7,11,13-15H2,1-2H3,(H,30,31);8-11H,7H2,1-6H3;5,7,11-12H,1-4,6,8-10H2,(H,19,20);1-8H3;4-7H,3H2,1-2H3;3-6,13H,2H2,1H3
InChIKeyJIWUHZGYAAJURT-UHFFFAOYSA-N
MW1909.83 g/mol
LogP19.95
Rot. Bonds21

About 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158929660) has the molecular formula C97H124B3Br2ClN12O14 and a molecular weight of 1909.83 g/mol. Its IUPAC name is 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158929660
Molecular FormulaC97H124B3Br2ClN12O14
Molecular Weight1909.83 g/mol
Exact Mass1906.77
IUPAC Name2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc2n1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1C.CCOC(=O)c1cc2cc(Br)ccc2[nH]1.CCOC(=O)c1cc2cc(Br)ccc2n1C.Clc1cc(NCCCN2CCCCC2)c2cnccc2n1
InChIInChI=1S/C28H33N5O2.C18H24BNO4.C16H21ClN4.C12H24B2O4.C12H12BrNO2.C11H10BrNO2/c1-3-35-28(34)27-17-21-16-20(8-9-26(21)32(27)2)24-18-25(22-19-29-12-10-23(22)31-24)30-11-7-15-33-13-5-4-6-14-33;1-7-22-16(21)15-11-12-10-13(8-9-14(12)20(15)6)19-23-17(2,3)18(4,5)24-19;17-16-11-15(13-12-18-7-5-14(13)20-16)19-6-4-10-21-8-2-1-3-9-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h8-10,12,16-19H,3-7,11,13-15H2,1-2H3,(H,30,31);8-11H,7H2,1-6H3;5,7,11-12H,1-4,6,8-10H2,(H,19,20);1-8H3;4-7H,3H2,1-2H3;3-6,13H,2H2,1H3
InChIKeyJIWUHZGYAAJURT-UHFFFAOYSA-N
XLogP19.95
TPSA273.26 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001909.83
LogP ≤ 519.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-chloro-N-methyl-1,6-naphthyridin-4-amine;2,4-dichloro-1,6-naphthyridine;ethyl 1-methyl-5-[4-(methylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;methanamine;1-methyl-5-[4-(methylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide;1-methyl-5-[4-(methylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid
CID 158277935
2-chloro-N-ethyl-1,6-naphthyridin-4-amine;2,4-dichloro-1,6-naphthyridine;ethanamine;5-[4-(ethylamino)-1,6-naphthyridin-2-yl]-1-methylindole-2-carboxylic acid;5-[4-(ethylamino)-1,6-naphthyridin-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)indole-2-carboxamide;ethyl 5-[4-(ethylamino)-1,6-naphthyridin-2-yl]-1-methylindole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;1-methylpiperidin-4-amine
CID 158466774
ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]indole-2-carboxylate;1-methyl-5-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-N-(1-methylpiperidin-4-yl)-5-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]indole-2-carboxamide;1-methylpiperidin-4-amine
CID 158676673
1-(bromomethyl)-4-nitrobenzene;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylate;1-methyl-N-(1-methylpiperidin-4-yl)-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxamide;1-methylpiperidin-4-amine;1-methyl-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;oxolane;pyrrolidine;4-(pyrrolidin-1-ylmethyl)aniline
CID 159500049
lithium;2-(chloromethoxy)ethyl-trimethylsilane;2,4-dichloro-1,6-naphthyridine;ethyl 6-bromo-1H-indole-2-carboxylate;ethyl 6-bromo-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate;ethyl 6-(4-chloro-1,6-naphthyridin-2-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate;ethyl 6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indole-2-carboxylate;oxolane;3-piperidin-1-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide;hydrate
CID 160083482
ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-[methyl(3-piperidin-1-ylpropyl)amino]-1,6-naphthyridin-2-yl]indole-2-carboxylate;1-methyl-N-(1-methylpiperidin-4-yl)-5-[4-[methyl(3-piperidin-1-ylpropyl)amino]-1,6-naphthyridin-2-yl]indole-2-carboxamide;1-methyl-5-[4-[methyl(3-piperidin-1-ylpropyl)amino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methylpiperidin-4-amine;N-methyl-3-piperidin-1-ylpropan-1-amine
CID 160661612
2-chloro-N-methyl-1,6-naphthyridin-4-amine;2,4-dichloro-1,6-naphthyridine;ethyl 1-methyl-5-[4-(methylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;methanamine;1-methyl-5-[4-(methylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(methylamino)-1,6-naphthyridin-2-yl]-N-(1-methylpiperidin-4-yl)indole-2-carboxamide;1-methylpiperidin-4-amine
CID 161763626
Tert-butyl 4-aminopiperidine-1-carboxylate;ethyl 5-(4-chloro-1,6-naphthyridin-2-yl)-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylate;1-methyl-5-[4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;[4-(piperidin-1-ylmethyl)phenyl]methanamine
CID 162093080

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158929660) is 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc2n1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1C.CCOC(=O)c1cc2cc(Br)ccc2[nH]1.CCOC(=O)c1cc2cc(Br)ccc2n1C.Clc1cc(NCCCN2CCCCC2)c2cnccc2n1.
What is the InChIKey of 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is JIWUHZGYAAJURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2.C18H24BNO4.C16H21ClN4.C12H24B2O4.C12H12BrNO2.C11H10BrNO2/c1-3-35-28(34)27-17-21-16-20(8-9-26(21)32(27)2)24-18-25(22-19-29-12-10-23(22)31-24)30-11-7-15-33-13-5-4-6-14-33;1-7-22-16(21)15-11-12-10-13(8-9-14(12)20(15)6)19-23-17(2,3)18(4,5)24-19;17-16-11-15(13-12-18-7-5-14(13)20-16)19-6-4-10-21-8-2-1-3-9-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h8-10,12,16-19H,3-7,11,13-15H2,1-2H3,(H,30,31);8-11H,7H2,1-6H3;5,7,11-12H,1-4,6,8-10H2,(H,19,20);1-8H3;4-7H,3H2,1-2H3;3-6,13H,2H2,1H3.
What are the key properties of 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1909.83 g/mol, XLogP of 19.95, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;ethyl 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylate;ethyl 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-2-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158929660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).