3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide

C31H39N3O3Si — CID 162451338

About 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide

3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide (PubChem CID 162451338) has the molecular formula C31H39N3O3Si and a molecular weight of 529.76 g/mol. Its IUPAC name is 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide
• PubChem CID: 162451338
• Molecular Formula: C31H39N3O3Si
• Molecular Weight: 529.76 g/mol
• Exact Mass: 529.28
• IUPAC Name: 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide
• SMILES: CCCC[C@H]1Cc2cc(OC)ccc2C(C23CC(c4cnccc4C(N)=O)(C2)C3)N1C(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C31H39N3O3Si/c1-6-7-8-22-15-21-16-23(37-2)9-10-24(21)28(34(22)27(35)12-14-38(3,4)5)31-18-30(19-31,20-31)26-17-33-13-11-25(26)29(32)36/h9-11,13,16-17,22,28H,6-8,15,18-20H2,1-5H3,(H2,32,36)/t22-,28?,30?,31?/m0/s1
• InChIKey: KCPWPYIIBMUHIK-QTKJQLAGSA-N
• XLogP: 5.18
• TPSA: 85.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.76
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide?

The IUPAC name of 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide (CID 162451338) is 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide?

The canonical SMILES for 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide is CCCC[C@H]1Cc2cc(OC)ccc2C(C23CC(c4cnccc4C(N)=O)(C2)C3)N1C(=O)C#C[Si](C)(C)C.

What is the InChIKey of 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide?

The InChIKey is KCPWPYIIBMUHIK-QTKJQLAGSA-N. The full InChI is InChI=1S/C31H39N3O3Si/c1-6-7-8-22-15-21-16-23(37-2)9-10-24(21)28(34(22)27(35)12-14-38(3,4)5)31-18-30(19-31,20-31)26-17-33-13-11-25(26)29(32)36/h9-11,13,16-17,22,28H,6-8,15,18-20H2,1-5H3,(H2,32,36)/t22-,28?,30?,31?/m0/s1.

What are the key properties of 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide?

3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide has a molecular weight of 529.76 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3S)-3-butyl-6-methoxy-2-(3-trimethylsilylprop-2-ynoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-4-carboxamide is sourced from PubChem (CID 162451338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).