4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde

C26H27N5O2 — CID 142225768

IUPAC4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)c2c(=O)cc(NC3=CCCC=C3)n(-c3ccccc3)c2n1
InChIInChI=1S/C26H27N5O2/c1-19-16-22(30-14-12-29(18-32)13-15-30)25-23(33)17-24(28-20-8-4-2-5-9-20)31(26(25)27-19)21-10-6-3-7-11-21/h3-4,6-11,16-18,28H,2,5,12-15H2,1H3
InChIKeyKGPUAKQHGKELMF-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.62
Rot. Bonds5

About 4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde

4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde (PubChem CID 142225768) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde
PubChem CID142225768
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)c2c(=O)cc(NC3=CCCC=C3)n(-c3ccccc3)c2n1
InChIInChI=1S/C26H27N5O2/c1-19-16-22(30-14-12-29(18-32)13-15-30)25-23(33)17-24(28-20-8-4-2-5-9-20)31(26(25)27-19)21-10-6-3-7-11-21/h3-4,6-11,16-18,28H,2,5,12-15H2,1H3
InChIKeyKGPUAKQHGKELMF-UHFFFAOYSA-N
XLogP3.62
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde (CID 142225768) is 4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde is Cc1cc(N2CCN(C=O)CC2)c2c(=O)cc(NC3=CCCC=C3)n(-c3ccccc3)c2n1.
What is the InChIKey of 4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is KGPUAKQHGKELMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-19-16-22(30-14-12-29(18-32)13-15-30)25-23(33)17-24(28-20-8-4-2-5-9-20)31(26(25)27-19)21-10-6-3-7-11-21/h3-4,6-11,16-18,28H,2,5,12-15H2,1H3.
What are the key properties of 4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde?
4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 441.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 142225768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).