(3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C35H37ClN4O4 — CID 134307829

About (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134307829) has the molecular formula C35H37ClN4O4 and a molecular weight of 613.16 g/mol. Its IUPAC name is (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134307829
• Molecular Formula: C35H37ClN4O4
• Molecular Weight: 613.16 g/mol
• Exact Mass: 612.25
• IUPAC Name: (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)C(CC23CC(N)(C2)C3)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl
• InChI: InChI=1S/C35H37ClN4O4/c1-22-15-26(11-12-27(22)36)38-32(43)28(17-34-19-35(37,20-34)21-34)39-33(44)29-16-24-9-5-6-10-25(24)18-40(29)31(42)14-13-30(41)23-7-3-2-4-8-23/h2-12,15,28-29H,13-14,16-21,37H2,1H3,(H,38,43)(H,39,44)/t28?,29-,34?,35?/m0/s1
• InChIKey: QCKHSHMPLOVHMT-ZNUGIVLASA-N
• XLogP: 4.96
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.16
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134307829) is (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)C(CC23CC(N)(C2)C3)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl.

What is the InChIKey of (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is QCKHSHMPLOVHMT-ZNUGIVLASA-N. The full InChI is InChI=1S/C35H37ClN4O4/c1-22-15-26(11-12-27(22)36)38-32(43)28(17-34-19-35(37,20-34)21-34)39-33(44)29-16-24-9-5-6-10-25(24)18-40(29)31(42)14-13-30(41)23-7-3-2-4-8-23/h2-12,15,28-29H,13-14,16-21,37H2,1H3,(H,38,43)(H,39,44)/t28?,29-,34?,35?/m0/s1.

What are the key properties of (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 613.16 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(3-amino-1-bicyclo[1.1.1]pentanyl)-1-(4-chloro-3-methylanilino)-1-oxopropan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134307829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).