N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide

C26H31ClFN5O5 — CID 87078475

About N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide (PubChem CID 87078475) has the molecular formula C26H31ClFN5O5 and a molecular weight of 548.02 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide
• PubChem CID: 87078475
• Molecular Formula: C26H31ClFN5O5
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CON(C=O)c1cc2ccccc2cn1)CN(CCO)CCO
• InChI: InChI=1S/C26H31ClFN5O5/c1-19(37)33(30-15-22-7-4-8-24(28)26(22)27)23(16-31(9-11-34)10-12-35)17-38-32(18-36)25-13-20-5-2-3-6-21(20)14-29-25/h2-8,13-14,18,23,30,34-35H,9-12,15-17H2,1H3/t23-/m0/s1
• InChIKey: ONJBXNACNJMWBD-QHCPKHFHSA-N
• XLogP: 2.13
• TPSA: 118.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide?

The IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide (CID 87078475) is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide.

What is the SMILES notation for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide?

The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CON(C=O)c1cc2ccccc2cn1)CN(CCO)CCO.

What is the InChIKey of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide?

The InChIKey is ONJBXNACNJMWBD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31ClFN5O5/c1-19(37)33(30-15-22-7-4-8-24(28)26(22)27)23(16-31(9-11-34)10-12-35)17-38-32(18-36)25-13-20-5-2-3-6-21(20)14-29-25/h2-8,13-14,18,23,30,34-35H,9-12,15-17H2,1H3/t23-/m0/s1.

What are the key properties of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide?

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide has a molecular weight of 548.02 g/mol, XLogP of 2.13, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide is sourced from PubChem (CID 87078475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).