2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine

C83H123N13O17 — CID 162174472

IUPAC2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine
SMILESC.C1CCNC1.CC(C)(C)OC(=O)N1CCCc2ccc(CCC(=O)O)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(CCC=O)nc21.CCOC(=O)CCC(C)=O.CCOC(=O)CCc1ccc2cccnc2n1.CN(C)C(=O)CCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.CNOC.Nc1ncccc1C=O
InChIInChI=1S/C18H27N3O3.C16H22N2O4.C16H22N2O3.C13H14N2O2.C7H12O3.C6H6N2O.C4H9N.C2H7NO.CH4/c1-18(2,3)24-17(23)21-12-6-7-13-8-9-14(19-16(13)21)10-11-15(22)20(4)5;1-16(2,3)22-15(21)18-10-4-5-11-6-7-12(17-14(11)18)8-9-13(19)20;1-16(2,3)21-15(20)18-10-4-6-12-8-9-13(7-5-11-19)17-14(12)18;1-2-17-12(16)8-7-11-6-5-10-4-3-9-14-13(10)15-11;1-3-10-7(9)5-4-6(2)8;7-6-5(4-9)2-1-3-8-6;1-2-4-5-3-1;1-3-4-2;/h8-9H,6-7,10-12H2,1-5H3;6-7H,4-5,8-10H2,1-3H3,(H,19,20);8-9,11H,4-7,10H2,1-3H3;3-6,9H,2,7-8H2,1H3;3-5H2,1-2H3;1-4H,(H2,7,8);5H,1-4H2;3H,1-2H3;1H4
InChIKeyZOFAJNMCGJXQNN-UHFFFAOYSA-N
MW1574.97 g/mol
LogP12.77
Rot. Bonds19

About 2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine

2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine (PubChem CID 162174472) has the molecular formula C83H123N13O17 and a molecular weight of 1574.97 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine.

Molecular Properties

Compound Name2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine
PubChem CID162174472
Molecular FormulaC83H123N13O17
Molecular Weight1574.97 g/mol
Exact Mass1573.92
IUPAC Name2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine
SMILESC.C1CCNC1.CC(C)(C)OC(=O)N1CCCc2ccc(CCC(=O)O)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(CCC=O)nc21.CCOC(=O)CCC(C)=O.CCOC(=O)CCc1ccc2cccnc2n1.CN(C)C(=O)CCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.CNOC.Nc1ncccc1C=O
InChIInChI=1S/C18H27N3O3.C16H22N2O4.C16H22N2O3.C13H14N2O2.C7H12O3.C6H6N2O.C4H9N.C2H7NO.CH4/c1-18(2,3)24-17(23)21-12-6-7-13-8-9-14(19-16(13)21)10-11-15(22)20(4)5;1-16(2,3)22-15(21)18-10-4-5-11-6-7-12(17-14(11)18)8-9-13(19)20;1-16(2,3)21-15(20)18-10-4-6-12-8-9-13(7-5-11-19)17-14(12)18;1-2-17-12(16)8-7-11-6-5-10-4-3-9-14-13(10)15-11;1-3-10-7(9)5-4-6(2)8;7-6-5(4-9)2-1-3-8-6;1-2-4-5-3-1;1-3-4-2;/h8-9H,6-7,10-12H2,1-5H3;6-7H,4-5,8-10H2,1-3H3,(H,19,20);8-9,11H,4-7,10H2,1-3H3;3-6,9H,2,7-8H2,1H3;3-5H2,1-2H3;1-4H,(H2,7,8);5H,1-4H2;3H,1-2H3;1H4
InChIKeyZOFAJNMCGJXQNN-UHFFFAOYSA-N
XLogP12.77
TPSA386.69 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.97
LogP ≤ 512.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine?
The IUPAC name of 2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine (CID 162174472) is 2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine.
What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine?
The canonical SMILES for 2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine is C.C1CCNC1.CC(C)(C)OC(=O)N1CCCc2ccc(CCC(=O)O)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(CCC=O)nc21.CCOC(=O)CCC(C)=O.CCOC(=O)CCc1ccc2cccnc2n1.CN(C)C(=O)CCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2.CNOC.Nc1ncccc1C=O.
What is the InChIKey of 2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine?
The InChIKey is ZOFAJNMCGJXQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C16H22N2O4.C16H22N2O3.C13H14N2O2.C7H12O3.C6H6N2O.C4H9N.C2H7NO.CH4/c1-18(2,3)24-17(23)21-12-6-7-13-8-9-14(19-16(13)21)10-11-15(22)20(4)5;1-16(2,3)22-15(21)18-10-4-5-11-6-7-12(17-14(11)18)8-9-13(19)20;1-16(2,3)21-15(20)18-10-4-6-12-8-9-13(7-5-11-19)17-14(12)18;1-2-17-12(16)8-7-11-6-5-10-4-3-9-14-13(10)15-11;1-3-10-7(9)5-4-6(2)8;7-6-5(4-9)2-1-3-8-6;1-2-4-5-3-1;1-3-4-2;/h8-9H,6-7,10-12H2,1-5H3;6-7H,4-5,8-10H2,1-3H3,(H,19,20);8-9,11H,4-7,10H2,1-3H3;3-6,9H,2,7-8H2,1H3;3-5H2,1-2H3;1-4H,(H2,7,8);5H,1-4H2;3H,1-2H3;1H4.
What are the key properties of 2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine?
2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine has a molecular weight of 1574.97 g/mol, XLogP of 12.77, 19 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carbaldehyde;tert-butyl 7-[3-(dimethylamino)-3-oxopropyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-(3-oxopropyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;ethyl 3-(1,8-naphthyridin-2-yl)propanoate;ethyl 4-oxopentanoate;methane;N-methoxymethanamine;3-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]propanoic acid;pyrrolidine is sourced from PubChem (CID 162174472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).