1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide

C36H39ClN10O3 — CID 156554948

About 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide

1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide (PubChem CID 156554948) has the molecular formula C36H39ClN10O3 and a molecular weight of 695.23 g/mol. Its IUPAC name is 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide
• PubChem CID: 156554948
• Molecular Formula: C36H39ClN10O3
• Molecular Weight: 695.23 g/mol
• Exact Mass: 694.29
• IUPAC Name: 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide
• SMILES: C=C(C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N)n1cnc(C(N)=O)c1
• InChI: InChI=1S/C36H39ClN10O3/c1-23(46-20-30(33(39)48)40-22-46)35(49)47-17-16-45(18-25(47)11-13-38)34-27-12-15-44(31-10-4-7-24-6-3-9-28(37)32(24)31)19-29(27)41-36(42-34)50-21-26-8-5-14-43(26)2/h3-4,6-7,9-10,20,22,25-26H,1,5,8,11-12,14-19,21H2,2H3,(H2,39,48)/t25-,26-/m0/s1
• InChIKey: ZNAUEYDUVOPVQY-UIOOFZCWSA-N
• XLogP: 3.72
• TPSA: 149.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.23
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide?

The IUPAC name of 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide (CID 156554948) is 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide.

What is the SMILES notation for 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide?

The canonical SMILES for 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide is C=C(C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N)n1cnc(C(N)=O)c1.

What is the InChIKey of 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide?

The InChIKey is ZNAUEYDUVOPVQY-UIOOFZCWSA-N. The full InChI is InChI=1S/C36H39ClN10O3/c1-23(46-20-30(33(39)48)40-22-46)35(49)47-17-16-45(18-25(47)11-13-38)34-27-12-15-44(31-10-4-7-24-6-3-9-28(37)32(24)31)19-29(27)41-36(42-34)50-21-26-8-5-14-43(26)2/h3-4,6-7,9-10,20,22,25-26H,1,5,8,11-12,14-19,21H2,2H3,(H2,39,48)/t25-,26-/m0/s1.

What are the key properties of 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide?

1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide has a molecular weight of 695.23 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-3-oxoprop-1-en-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 156554948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).