4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one

C31H37N5O5 — CID 161407407

IUPAC4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one
SMILESCOCCOCCCN1C(=O)C([N+](=O)[O-])=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C2NC=CC=C21
InChIInChI=1S/C31H37N5O5/c1-40-22-23-41-21-9-16-35-26-14-8-15-32-27(26)29(30(31(35)37)36(38)39)34-19-17-33(18-20-34)28(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-8,10-15,27-28,32H,9,16-23H2,1H3
InChIKeyVVAFAIYRLWPRPM-UHFFFAOYSA-N
MW559.67 g/mol
LogP3.15
Rot. Bonds12

About 4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one

4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one (PubChem CID 161407407) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one
PubChem CID161407407
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one
SMILESCOCCOCCCN1C(=O)C([N+](=O)[O-])=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C2NC=CC=C21
InChIInChI=1S/C31H37N5O5/c1-40-22-23-41-21-9-16-35-26-14-8-15-32-27(26)29(30(31(35)37)36(38)39)34-19-17-33(18-20-34)28(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-8,10-15,27-28,32H,9,16-23H2,1H3
InChIKeyVVAFAIYRLWPRPM-UHFFFAOYSA-N
XLogP3.15
TPSA100.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one (CID 161407407) is 4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one is COCCOCCCN1C(=O)C([N+](=O)[O-])=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C2NC=CC=C21.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one?
The InChIKey is VVAFAIYRLWPRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-40-22-23-41-21-9-16-35-26-14-8-15-32-27(26)29(30(31(35)37)36(38)39)34-19-17-33(18-20-34)28(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-8,10-15,27-28,32H,9,16-23H2,1H3.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one?
4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one has a molecular weight of 559.67 g/mol, XLogP of 3.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-1-[3-(2-methoxyethoxy)propyl]-3-nitro-4a,5-dihydro-1,5-naphthyridin-2-one is sourced from PubChem (CID 161407407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).