1-[(E)-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-enyl]triazole-4-carboxamide

C35H38ClN11O3 — CID 156554967

About 1-[(E)-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-enyl]triazole-4-carboxamide

1-[(E)-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-enyl]triazole-4-carboxamide (PubChem CID 156554967) has the molecular formula C35H38ClN11O3 and a molecular weight of 696.22 g/mol. Its IUPAC name is 1-[(E)-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-enyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-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-enyl]triazole-4-carboxamide
• PubChem CID: 156554967
• Molecular Formula: C35H38ClN11O3
• Molecular Weight: 696.22 g/mol
• Exact Mass: 695.28
• IUPAC Name: 1-[(E)-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-enyl]triazole-4-carboxamide
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/n4cc(C(N)=O)nn4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C35H38ClN11O3/c1-43-14-4-7-25(43)22-50-35-39-28-20-44(30-9-3-6-23-5-2-8-27(36)32(23)30)15-11-26(28)34(40-35)45-17-18-47(24(19-45)10-13-37)31(48)12-16-46-21-29(33(38)49)41-42-46/h2-3,5-6,8-9,12,16,21,24-25H,4,7,10-11,14-15,17-20,22H2,1H3,(H2,38,49)/b16-12+/t24-,25-/m0/s1
• InChIKey: DLCAWSIEDYRTKO-LPMCLUIVSA-N
• XLogP: 3.11
• TPSA: 162.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.22
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-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-enyl]triazole-4-carboxamide?

The IUPAC name of 1-[(E)-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-enyl]triazole-4-carboxamide (CID 156554967) is 1-[(E)-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-enyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[(E)-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-enyl]triazole-4-carboxamide?

The canonical SMILES for 1-[(E)-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-enyl]triazole-4-carboxamide is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/n4cc(C(N)=O)nn4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 1-[(E)-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-enyl]triazole-4-carboxamide?

The InChIKey is DLCAWSIEDYRTKO-LPMCLUIVSA-N. The full InChI is InChI=1S/C35H38ClN11O3/c1-43-14-4-7-25(43)22-50-35-39-28-20-44(30-9-3-6-23-5-2-8-27(36)32(23)30)15-11-26(28)34(40-35)45-17-18-47(24(19-45)10-13-37)31(48)12-16-46-21-29(33(38)49)41-42-46/h2-3,5-6,8-9,12,16,21,24-25H,4,7,10-11,14-15,17-20,22H2,1H3,(H2,38,49)/b16-12+/t24-,25-/m0/s1.

What are the key properties of 1-[(E)-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-enyl]triazole-4-carboxamide?

1-[(E)-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-enyl]triazole-4-carboxamide has a molecular weight of 696.22 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-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-enyl]triazole-4-carboxamide is sourced from PubChem (CID 156554967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).