N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide

About N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide (PubChem CID 91319824) has the molecular formula C30H38ClFN6O4 and a molecular weight of 601.12 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
PubChem CID	91319824
Molecular Formula	C30H38ClFN6O4
Molecular Weight	601.12 g/mol
Exact Mass	600.26
IUPAC Name	N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
SMILES	CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CC(C)NC(C)C1)CONC(=O)N1C=Cc2ccccc2C1
InChI	InChI=1S/C30H38ClFN6O4/c1-20-16-37(17-21(2)34-20)28(40)12-11-26(38(22(3)39)33-15-24-9-6-10-27(32)29(24)31)19-42-35-30(41)36-14-13-23-7-4-5-8-25(23)18-36/h4-10,13-14,20-21,26,33-34H,11-12,15-19H2,1-3H3,(H,35,41)/t20?,21?,26-/m0/s1
InChIKey	BFOKEXUXSSYKKJ-NSOLWDIASA-N
XLogP	3.82
TPSA	106.25 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.12
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide (CID 91319824) is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CC(C)NC(C)C1)CONC(=O)N1C=Cc2ccccc2C1.

What is the InChIKey of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide?

The InChIKey is BFOKEXUXSSYKKJ-NSOLWDIASA-N. The full InChI is InChI=1S/C30H38ClFN6O4/c1-20-16-37(17-21(2)34-20)28(40)12-11-26(38(22(3)39)33-15-24-9-6-10-27(32)29(24)31)19-42-35-30(41)36-14-13-23-7-4-5-8-25(23)18-36/h4-10,13-14,20-21,26,33-34H,11-12,15-19H2,1-3H3,(H,35,41)/t20?,21?,26-/m0/s1.

What are the key properties of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide?

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide has a molecular weight of 601.12 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 91319824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).