1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide

C27H32FN3O3S — CID 155455499

About 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide

1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide (PubChem CID 155455499) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide
• PubChem CID: 155455499
• Molecular Formula: C27H32FN3O3S
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.21
• IUPAC Name: 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide
• SMILES: CCC1C(CSc2ncc(C#CC3CCC(C)CC3)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
• InChI: InChI=1S/C27H32FN3O3S/c1-4-18-22(31-26(33)24(18)28)14-35-27-20-12-23(34-3)21(25(29)32)11-19(20)17(13-30-27)10-9-16-7-5-15(2)6-8-16/h11-13,15-16,18,22,24H,4-8,14H2,1-3H3,(H2,29,32)(H,31,33)/t15?,16?,18?,22?,24-/m0/s1
• InChIKey: PLJYYXLTZUDWJS-TWMFRWJPSA-N
• XLogP: 4.47
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide?

The IUPAC name of 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide (CID 155455499) is 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide.

What is the SMILES notation for 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide?

The canonical SMILES for 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide is CCC1C(CSc2ncc(C#CC3CCC(C)CC3)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F.

What is the InChIKey of 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide?

The InChIKey is PLJYYXLTZUDWJS-TWMFRWJPSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-4-18-22(31-26(33)24(18)28)14-35-27-20-12-23(34-3)21(25(29)32)11-19(20)17(13-30-27)10-9-16-7-5-15(2)6-8-16/h11-13,15-16,18,22,24H,4-8,14H2,1-3H3,(H2,29,32)(H,31,33)/t15?,16?,18?,22?,24-/m0/s1.

What are the key properties of 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide?

1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 155455499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).