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

C30H33N5O4 — CID 159496704

IUPAC4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one
SMILESCC(=O)CCCN1C(=O)C([N+](=O)[O-])=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C2NC=CC=C21
InChIInChI=1S/C30H33N5O4/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/h2-8,11-16,26-27,31H,9-10,17-21H2,1H3
InChIKeyLYWIRLXCSUYHQL-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.46
Rot. Bonds9

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

4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one (PubChem CID 159496704) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one
PubChem CID159496704
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one
SMILESCC(=O)CCCN1C(=O)C([N+](=O)[O-])=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C2NC=CC=C21
InChIInChI=1S/C30H33N5O4/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/h2-8,11-16,26-27,31H,9-10,17-21H2,1H3
InChIKeyLYWIRLXCSUYHQL-UHFFFAOYSA-N
XLogP3.46
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one
CID 161407407
4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one
CID 151175980
3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide
CID 142948725
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CID 70443429
1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid
CID 67843448
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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one (CID 159496704) is 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one is CC(=O)CCCN1C(=O)C([N+](=O)[O-])=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C2NC=CC=C21.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one?
The InChIKey is LYWIRLXCSUYHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/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/h2-8,11-16,26-27,31H,9-10,17-21H2,1H3.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one?
4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one has a molecular weight of 527.63 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-4a,5-dihydro-1,5-naphthyridin-2-one is sourced from PubChem (CID 159496704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).