N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide

C24H28ClFN4O5 — CID 90730711

About N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide (PubChem CID 90730711) has the molecular formula C24H28ClFN4O5 and a molecular weight of 506.96 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide
• PubChem CID: 90730711
• Molecular Formula: C24H28ClFN4O5
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.17
• IUPAC Name: N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CONC(=O)N1C=Cc2ccccc2C1)CC(O)CO
• InChI: InChI=1S/C24H28ClFN4O5/c1-16(32)30(27-12-18-7-4-8-22(26)23(18)25)20(11-21(33)14-31)15-35-28-24(34)29-10-9-17-5-2-3-6-19(17)13-29/h2-10,20-21,27,31,33H,11-15H2,1H3,(H,28,34)/t20-,21?/m0/s1
• InChIKey: KAKJZFKPACKLAN-BGERDNNASA-N
• XLogP: 2.57
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide (CID 90730711) is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CONC(=O)N1C=Cc2ccccc2C1)CC(O)CO.

What is the InChIKey of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide?

The InChIKey is KAKJZFKPACKLAN-BGERDNNASA-N. The full InChI is InChI=1S/C24H28ClFN4O5/c1-16(32)30(27-12-18-7-4-8-22(26)23(18)25)20(11-21(33)14-31)15-35-28-24(34)29-10-9-17-5-2-3-6-19(17)13-29/h2-10,20-21,27,31,33H,11-15H2,1H3,(H,28,34)/t20-,21?/m0/s1.

What are the key properties of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide?

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide has a molecular weight of 506.96 g/mol, XLogP of 2.57, 10 rotatable bonds, 4 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]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 90730711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).