N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C95H110ClFN18O8 — CID 159198025

IUPACN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)N1CCNCC1.Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C31H42N6O4.C22H27FN4O2.C22H26N4O2.C20H15ClN4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-14-16(7-8-21(27)26-11-9-23-10-12-26)15(2)24-20(14)13-18-17-5-3-4-6-19(17)25-22(18)28;21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);3-6,13,23-24H,7-12H2,1-2H3,(H,25,28);1-12H,13H2,(H,23,25)/b;17-12-;18-13-;
InChIKeyKOXMOOHQLKUQQV-XMCDEGRVSA-N
MW1686.49 g/mol
LogP15.87
Rot. Bonds25

About N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 159198025) has the molecular formula C95H110ClFN18O8 and a molecular weight of 1686.49 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID159198025
Molecular FormulaC95H110ClFN18O8
Molecular Weight1686.49 g/mol
Exact Mass1684.84
IUPAC NameN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)N1CCNCC1.Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C31H42N6O4.C22H27FN4O2.C22H26N4O2.C20H15ClN4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-14-16(7-8-21(27)26-11-9-23-10-12-26)15(2)24-20(14)13-18-17-5-3-4-6-19(17)25-22(18)28;21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);3-6,13,23-24H,7-12H2,1-2H3,(H,25,28);1-12H,13H2,(H,23,25)/b;17-12-;18-13-;
InChIKeyKOXMOOHQLKUQQV-XMCDEGRVSA-N
XLogP15.87
TPSA297.45 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms123
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.49
LogP ≤ 515.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 159198025) is N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)N1CCNCC1.Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is KOXMOOHQLKUQQV-XMCDEGRVSA-N. The full InChI is InChI=1S/C31H42N6O4.C22H27FN4O2.C22H26N4O2.C20H15ClN4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;1-14-16(7-8-21(27)26-11-9-23-10-12-26)15(2)24-20(14)13-18-17-5-3-4-6-19(17)25-22(18)28;21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);3-6,13,23-24H,7-12H2,1-2H3,(H,25,28);1-12H,13H2,(H,23,25)/b;17-12-;18-13-;.
What are the key properties of N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 1686.49 g/mol, XLogP of 15.87, 25 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;(3Z)-3-[[3,5-dimethyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 159198025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).