(3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C29H32N2O2S — CID 100891946

About (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 100891946) has the molecular formula C29H32N2O2S and a molecular weight of 472.65 g/mol. Its IUPAC name is (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 100891946
• Molecular Formula: C29H32N2O2S
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.22
• IUPAC Name: (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: C[C@H](CCc1ccccc1)NC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1
• InChI: InChI=1S/C29H32N2O2S/c1-20(17-18-21-10-3-2-4-11-21)30-28(32)26-23-14-7-8-15-24(23)29(33)31(22-12-5-6-13-22)27(26)25-16-9-19-34-25/h2-4,7-11,14-16,19-20,22,26-27H,5-6,12-13,17-18H2,1H3,(H,30,32)/t20-,26+,27+/m1/s1
• InChIKey: WSRCDFBFJGUDRF-PHXCCWLDSA-N
• XLogP: 6.11
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 100891946) is (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is C[C@H](CCc1ccccc1)NC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1.

What is the InChIKey of (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is WSRCDFBFJGUDRF-PHXCCWLDSA-N. The full InChI is InChI=1S/C29H32N2O2S/c1-20(17-18-21-10-3-2-4-11-21)30-28(32)26-23-14-7-8-15-24(23)29(33)31(22-12-5-6-13-22)27(26)25-16-9-19-34-25/h2-4,7-11,14-16,19-20,22,26-27H,5-6,12-13,17-18H2,1H3,(H,30,32)/t20-,26+,27+/m1/s1.

What are the key properties of (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 472.65 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 100891946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).