4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one

C30H31N5O4 — CID 151175980

IUPAC4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one
SMILESCC(=O)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ncccc21
InChIInChI=1S/C30H31N5O4/c1-22(36)10-9-17-34-25-15-8-16-31-26(25)28(29(30(34)37)35(38)39)33-20-18-32(19-21-33)27(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-8,11-16,27H,9-10,17-21H2,1H3
InChIKeyNDGRIWQBIFOAFW-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.59
Rot. Bonds9

About 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one

4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one (PubChem CID 151175980) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one
PubChem CID151175980
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one
SMILESCC(=O)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ncccc21
InChIInChI=1S/C30H31N5O4/c1-22(36)10-9-17-34-25-15-8-16-31-26(25)28(29(30(34)37)35(38)39)33-20-18-32(19-21-33)27(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-8,11-16,27H,9-10,17-21H2,1H3
InChIKeyNDGRIWQBIFOAFW-UHFFFAOYSA-N
XLogP4.59
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one (CID 151175980) is 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one is CC(=O)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ncccc21.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one?
The InChIKey is NDGRIWQBIFOAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-22(36)10-9-17-34-25-15-8-16-31-26(25)28(29(30(34)37)35(38)39)33-20-18-32(19-21-33)27(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-8,11-16,27H,9-10,17-21H2,1H3.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one?
4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one has a molecular weight of 525.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one is sourced from PubChem (CID 151175980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).