N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H38Cl2FN5O4 — CID 134307774

About N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134307774) has the molecular formula C31H38Cl2FN5O4 and a molecular weight of 634.58 g/mol. Its IUPAC name is N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134307774
• Molecular Formula: C31H38Cl2FN5O4
• Molecular Weight: 634.58 g/mol
• Exact Mass: 633.23
• IUPAC Name: N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC1(C)CCN(C(=O)CCC(=O)N2Cc3ccccc3CC2C(=O)NC(CCN)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1
• InChI: InChI=1S/C31H38Cl2FN5O4/c1-31(2)12-15-38(16-13-31)25(40)9-10-26(41)39-18-20-6-4-3-5-19(20)17-24(39)30(43)37-23(11-14-35)29(42)36-22-8-7-21(32)27(33)28(22)34/h3-8,23-24H,9-18,35H2,1-2H3,(H,36,42)(H,37,43)
• InChIKey: KPSPAPGREODBTE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.58
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134307774) is N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC1(C)CCN(C(=O)CCC(=O)N2Cc3ccccc3CC2C(=O)NC(CCN)C(=O)Nc2ccc(Cl)c(Cl)c2F)CC1.

What is the InChIKey of N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is KPSPAPGREODBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2FN5O4/c1-31(2)12-15-38(16-13-31)25(40)9-10-26(41)39-18-20-6-4-3-5-19(20)17-24(39)30(43)37-23(11-14-35)29(42)36-22-8-7-21(32)27(33)28(22)34/h3-8,23-24H,9-18,35H2,1-2H3,(H,36,42)(H,37,43).

What are the key properties of N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 634.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-1-(3,4-dichloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-[4-(4,4-dimethylpiperidin-1-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134307774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).