1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate

C73H71BrCl3N19O12 — CID 159971178

About 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate

1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate (PubChem CID 159971178) has the molecular formula C73H71BrCl3N19O12 and a molecular weight of 1596.78 g/mol. Its IUPAC name is 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate.

Molecular Properties

• Compound Name: 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate
• PubChem CID: 159971178
• Molecular Formula: C73H71BrCl3N19O12
• Molecular Weight: 1596.78 g/mol
• Exact Mass: 1593.40
• IUPAC Name: 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate
• SMILES: CC(=O)N1CCC(=O)CC1.COC(=O)c1cc(Br)cnc1N.[2H]C([2H])(N)c1ccc(OC)c(Cl)c1.[2H]C([2H])(Nc1c2c(nc3ncc([N+]#[C-])cc13)CCN(C(C)=O)C2)c1ccc(OC)c(Cl)c1.[C-]#[N+]c1cnc(N)c(C(=O)O)c1.[C-]#[N+]c1cnc(N)c(C(=O)OC)c1.[C-]#[N+]c1cnc2nc3c(c(Cl)c2c1)CN(C(C)=O)CC3
• InChI: InChI=1S/C22H20ClN5O2.C14H11ClN4O.C8H10ClNO.C8H7N3O2.C7H7BrN2O2.C7H5N3O2.C7H11NO2/c1-13(29)28-7-6-19-17(12-28)21(16-9-15(24-2)11-26-22(16)27-19)25-10-14-4-5-20(30-3)18(23)8-14;1-8(20)19-4-3-12-11(7-19)13(15)10-5-9(16-2)6-17-14(10)18-12;1-11-8-3-2-6(5-10)4-7(8)9;1-10-5-3-6(8(12)13-2)7(9)11-4-5;1-12-7(11)5-2-4(8)3-10-6(5)9;1-9-4-2-5(7(11)12)6(8)10-3-4;1-6(9)8-4-2-7(10)3-5-8/h4-5,8-9,11H,6-7,10,12H2,1,3H3,(H,25,26,27);5-6H,3-4,7H2,1H3;2-4H,5,10H2,1H3;3-4H,2H3,(H2,9,11);2-3H,1H3,(H2,9,10);2-3H,(H2,8,10)(H,11,12);2-5H2,1H3/i10D2;;5D2
• InChIKey: OEOIZYAFRIRUBP-DFUVVIDHSA-N
• XLogP: 12.23
• TPSA: 410.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1596.78
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate?

The IUPAC name of 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate (CID 159971178) is 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate.

What is the SMILES notation for 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate?

The canonical SMILES for 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate is CC(=O)N1CCC(=O)CC1.COC(=O)c1cc(Br)cnc1N.[2H]C([2H])(N)c1ccc(OC)c(Cl)c1.[2H]C([2H])(Nc1c2c(nc3ncc([N+]#[C-])cc13)CCN(C(C)=O)C2)c1ccc(OC)c(Cl)c1.[C-]#[N+]c1cnc(N)c(C(=O)O)c1.[C-]#[N+]c1cnc(N)c(C(=O)OC)c1.[C-]#[N+]c1cnc2nc3c(c(Cl)c2c1)CN(C(C)=O)CC3.

What is the InChIKey of 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate?

The InChIKey is OEOIZYAFRIRUBP-DFUVVIDHSA-N. The full InChI is InChI=1S/C22H20ClN5O2.C14H11ClN4O.C8H10ClNO.C8H7N3O2.C7H7BrN2O2.C7H5N3O2.C7H11NO2/c1-13(29)28-7-6-19-17(12-28)21(16-9-15(24-2)11-26-22(16)27-19)25-10-14-4-5-20(30-3)18(23)8-14;1-8(20)19-4-3-12-11(7-19)13(15)10-5-9(16-2)6-17-14(10)18-12;1-11-8-3-2-6(5-10)4-7(8)9;1-10-5-3-6(8(12)13-2)7(9)11-4-5;1-12-7(11)5-2-4(8)3-10-6(5)9;1-9-4-2-5(7(11)12)6(8)10-3-4;1-6(9)8-4-2-7(10)3-5-8/h4-5,8-9,11H,6-7,10,12H2,1,3H3,(H,25,26,27);5-6H,3-4,7H2,1H3;2-4H,5,10H2,1H3;3-4H,2H3,(H2,9,11);2-3H,1H3,(H2,9,10);2-3H,(H2,8,10)(H,11,12);2-5H2,1H3/i10D2;;5D2;;;;.

What are the key properties of 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate?

1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate has a molecular weight of 1596.78 g/mol, XLogP of 12.23, 9 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetylpiperidin-4-one;2-amino-5-isocyanopyridine-3-carboxylic acid;1-(5-chloro-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl)ethanone;(3-chloro-4-methoxyphenyl)-dideuteriomethanamine;1-[5-[[(3-chloro-4-methoxyphenyl)-dideuteriomethyl]amino]-3-isocyano-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-yl]ethanone;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 2-amino-5-isocyanopyridine-3-carboxylate is sourced from PubChem (CID 159971178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).