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

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

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide (PubChem CID 90875136) has the molecular formula C29H36ClFN6O4 and a molecular weight of 587.10 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
PubChem CID	90875136
Molecular Formula	C29H36ClFN6O4
Molecular Weight	587.10 g/mol
Exact Mass	586.25
IUPAC Name	N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
SMILES	CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN[C@H](C)C1)CONC(=O)N1C=Cc2ccccc2C1
InChI	InChI=1S/C29H36ClFN6O4/c1-20-17-35(15-13-32-20)27(39)11-10-25(37(21(2)38)33-16-23-8-5-9-26(31)28(23)30)19-41-34-29(40)36-14-12-22-6-3-4-7-24(22)18-36/h3-9,12,14,20,25,32-33H,10-11,13,15-19H2,1-2H3,(H,34,40)/t20-,25+/m1/s1
InChIKey	SRQFFAYFKABQQS-NLFFAJNJSA-N
XLogP	3.43
TPSA	106.25 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	3.43
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-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide (CID 90875136) is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(3R)-3-methylpiperazin-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-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN[C@H](C)C1)CONC(=O)N1C=Cc2ccccc2C1.

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

The InChIKey is SRQFFAYFKABQQS-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H36ClFN6O4/c1-20-17-35(15-13-32-20)27(39)11-10-25(37(21(2)38)33-16-23-8-5-9-26(31)28(23)30)19-41-34-29(40)36-14-12-22-6-3-4-7-24(22)18-36/h3-9,12,14,20,25,32-33H,10-11,13,15-19H2,1-2H3,(H,34,40)/t20-,25+/m1/s1.

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

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide has a molecular weight of 587.10 g/mol, XLogP of 3.43, 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-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 90875136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).