(3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C36H40Cl2N4O5 — CID 134308039

About (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134308039) has the molecular formula C36H40Cl2N4O5 and a molecular weight of 679.65 g/mol. Its IUPAC name is (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134308039
• Molecular Formula: C36H40Cl2N4O5
• Molecular Weight: 679.65 g/mol
• Exact Mass: 678.24
• IUPAC Name: (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1c(Cl)ccc(NC(=O)C(CCN2CCC(O)CC2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)c1Cl
• InChI: InChI=1S/C36H40Cl2N4O5/c1-23-28(37)11-12-29(34(23)38)39-35(46)30(17-20-41-18-15-27(43)16-19-41)40-36(47)31-21-25-9-5-6-10-26(25)22-42(31)33(45)14-13-32(44)24-7-3-2-4-8-24/h2-12,27,30-31,43H,13-22H2,1H3,(H,39,46)(H,40,47)/t30?,31-/m0/s1
• InChIKey: LWRUIPCCFQDZGN-FLDQDSGZSA-N
• XLogP: 5.19
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134308039) is (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1c(Cl)ccc(NC(=O)C(CCN2CCC(O)CC2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)c1Cl.

What is the InChIKey of (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is LWRUIPCCFQDZGN-FLDQDSGZSA-N. The full InChI is InChI=1S/C36H40Cl2N4O5/c1-23-28(37)11-12-29(34(23)38)39-35(46)30(17-20-41-18-15-27(43)16-19-41)40-36(47)31-21-25-9-5-6-10-26(25)22-42(31)33(45)14-13-32(44)24-7-3-2-4-8-24/h2-12,27,30-31,43H,13-22H2,1H3,(H,39,46)(H,40,47)/t30?,31-/m0/s1.

What are the key properties of (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 679.65 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-(2,4-dichloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134308039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).