(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide

C29H29ClN4O3 — CID 89098232

About (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89098232) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 89098232
• Molecular Formula: C29H29ClN4O3
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.19
• IUPAC Name: (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccccn2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H29ClN4O3/c30-20-14-12-19(13-15-20)27-26(28(35)32-18-16-21-7-5-6-17-31-21)22-8-1-2-9-23(22)29(36)34(27)25-11-4-3-10-24(25)33-37/h1-2,5-9,12-15,17,24-27H,3-4,10-11,16,18H2,(H,32,35)/t24-,25-,26+,27-/m0/s1
• InChIKey: CLTPONTVLGNJOA-NFGXINMFSA-N
• XLogP: 5.45
• TPSA: 91.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 89098232) is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is O=N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccccn2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is CLTPONTVLGNJOA-NFGXINMFSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c30-20-14-12-19(13-15-20)27-26(28(35)32-18-16-21-7-5-6-17-31-21)22-8-1-2-9-23(22)29(36)34(27)25-11-4-3-10-24(25)33-37/h1-2,5-9,12-15,17,24-27H,3-4,10-11,16,18H2,(H,32,35)/t24-,25-,26+,27-/m0/s1.

What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89098232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).