4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline

C27H23N3O — CID 132849961

IUPAC4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline
SMILESCOc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc3cnc4ccccc4c23)cc1
InChIInChI=1S/C27H23N3O/c1-30(2)20-12-8-19(9-13-20)25-16-23(18-10-14-21(31-3)15-11-18)27-22-6-4-5-7-24(22)28-17-26(27)29-25/h4-17H,1-3H3
InChIKeyPNVMOKOMEKMMHR-UHFFFAOYSA-N
MW405.50 g/mol
LogP6.19
Rot. Bonds4

About 4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline

4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline (PubChem CID 132849961) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline
PubChem CID132849961
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline
SMILESCOc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc3cnc4ccccc4c23)cc1
InChIInChI=1S/C27H23N3O/c1-30(2)20-12-8-19(9-13-20)25-16-23(18-10-14-21(31-3)15-11-18)27-22-6-4-5-7-24(22)28-17-26(27)29-25/h4-17H,1-3H3
InChIKeyPNVMOKOMEKMMHR-UHFFFAOYSA-N
XLogP6.19
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline (CID 132849961) is 4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline is COc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc3cnc4ccccc4c23)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline?
The InChIKey is PNVMOKOMEKMMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O/c1-30(2)20-12-8-19(9-13-20)25-16-23(18-10-14-21(31-3)15-11-18)27-22-6-4-5-7-24(22)28-17-26(27)29-25/h4-17H,1-3H3.
What are the key properties of 4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline?
4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline has a molecular weight of 405.50 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)benzo[f][1,7]naphthyridin-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 132849961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).