[(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium

C34H40ClN4O4+ — CID 153278423

About [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium

[(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium (PubChem CID 153278423) has the molecular formula C34H40ClN4O4+ and a molecular weight of 604.17 g/mol. Its IUPAC name is [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium
• PubChem CID: 153278423
• Molecular Formula: C34H40ClN4O4+
• Molecular Weight: 604.17 g/mol
• Exact Mass: 603.27
• IUPAC Name: [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium
• SMILES: Cc1cc(NC(=O)[C@H](CC[N+](C)(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl
• InChI: InChI=1S/C34H39ClN4O4/c1-23-20-27(14-15-28(23)35)36-33(42)29(18-19-39(2,3)4)37-34(43)30-21-25-12-8-9-13-26(25)22-38(30)32(41)17-16-31(40)24-10-6-5-7-11-24/h5-15,20,29-30H,16-19,21-22H2,1-4H3,(H-,36,37,42,43)/p+1/t29-,30-/m0/s1
• InChIKey: PXPGXUHRUXBUMW-KYJUHHDHSA-O
• XLogP: 4.78
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.17
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium?

The IUPAC name of [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium (CID 153278423) is [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium.

What is the SMILES notation for [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium?

The canonical SMILES for [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium is Cc1cc(NC(=O)[C@H](CC[N+](C)(C)C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl.

What is the InChIKey of [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium?

The InChIKey is PXPGXUHRUXBUMW-KYJUHHDHSA-O. The full InChI is InChI=1S/C34H39ClN4O4/c1-23-20-27(14-15-28(23)35)36-33(42)29(18-19-39(2,3)4)37-34(43)30-21-25-12-8-9-13-26(25)22-38(30)32(41)17-16-31(40)24-10-6-5-7-11-24/h5-15,20,29-30H,16-19,21-22H2,1-4H3,(H-,36,37,42,43)/p+1/t29-,30-/m0/s1.

What are the key properties of [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium?

[(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium has a molecular weight of 604.17 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-(4-chloro-3-methylanilino)-4-oxo-3-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butyl]-trimethylazanium is sourced from PubChem (CID 153278423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).