9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate

C34H32N4O5 — CID 157117278

About 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate

9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate (PubChem CID 157117278) has the molecular formula C34H32N4O5 and a molecular weight of 576.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate
• PubChem CID: 157117278
• Molecular Formula: C34H32N4O5
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.24
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate
• SMILES: O=C(CCCNC(=O)c1ccc(CN2CCc3ncc([N+](=O)[O-])cc3C2)cc1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C34H32N4O5/c39-33(43-22-31-29-8-3-1-6-27(29)28-7-2-4-9-30(28)31)10-5-16-35-34(40)24-13-11-23(12-14-24)20-37-17-15-32-25(21-37)18-26(19-36-32)38(41)42/h1-4,6-9,11-14,18-19,31H,5,10,15-17,20-22H2,(H,35,40)
• InChIKey: DTOXVPPQXLQEHH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate (CID 157117278) is 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate is O=C(CCCNC(=O)c1ccc(CN2CCc3ncc([N+](=O)[O-])cc3C2)cc1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?

The InChIKey is DTOXVPPQXLQEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O5/c39-33(43-22-31-29-8-3-1-6-27(29)28-7-2-4-9-30(28)31)10-5-16-35-34(40)24-13-11-23(12-14-24)20-37-17-15-32-25(21-37)18-26(19-36-32)38(41)42/h1-4,6-9,11-14,18-19,31H,5,10,15-17,20-22H2,(H,35,40).

What are the key properties of 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?

9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate has a molecular weight of 576.65 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate is sourced from PubChem (CID 157117278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).