2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol

C28H33N3O2 — CID 142225332

IUPAC2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol
SMILESC/C=C/O.C=CC.Cc1cc2c(=O)cc(NC3=CCCC=C3)n(-c3ccccc3)c2nc1C
InChIInChI=1S/C22H21N3O.C3H6O.C3H6/c1-15-13-19-20(26)14-21(24-17-9-5-3-6-10-17)25(22(19)23-16(15)2)18-11-7-4-8-12-18;1-2-3-4;1-3-2/h4-5,7-14,24H,3,6H2,1-2H3;2-4H,1H3;3H,1H2,2H3/b;3-2+;
InChIKeyTWXIYMCZKOHBPK-VQSZBRBVSA-N
MW443.59 g/mol
LogP6.92
Rot. Bonds3

About 2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol

2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol (PubChem CID 142225332) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol
PubChem CID142225332
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol
SMILESC/C=C/O.C=CC.Cc1cc2c(=O)cc(NC3=CCCC=C3)n(-c3ccccc3)c2nc1C
InChIInChI=1S/C22H21N3O.C3H6O.C3H6/c1-15-13-19-20(26)14-21(24-17-9-5-3-6-10-17)25(22(19)23-16(15)2)18-11-7-4-8-12-18;1-2-3-4;1-3-2/h4-5,7-14,24H,3,6H2,1-2H3;2-4H,1H3;3H,1H2,2H3/b;3-2+;
InChIKeyTWXIYMCZKOHBPK-VQSZBRBVSA-N
XLogP6.92
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridine-3-carboxylate
CID 142225623
2-(cyclohexa-1,5-dien-1-ylamino)-5,7-dimethyl-1-phenyl-1,6-naphthyridin-4-one
CID 142225594
4-[7-(cyclohexa-1,5-dien-1-ylamino)-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-4-yl]piperazine-1-carbaldehyde
CID 142225768
2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one
CID 142225641
2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-7-propoxy-5-(trifluoromethyl)-1,8-naphthyridin-4-one;formic acid
CID 142224612
2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 142224568
(E)-3-(7-anilino-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-3-yl)-N-methylprop-2-enamide
CID 20790976
2-(cyclohexa-1,5-dien-1-ylamino)-8-[(cyclohexylamino)methyl]-1-phenyl-1,6-naphthyridin-4-one
CID 142225705
N-[[2-(cyclohexa-1,5-dien-1-ylamino)-4-oxo-1-phenyl-1,6-naphthyridin-7-yl]methyl]-N-phenylacetamide;molecular hydrogen
CID 143113448
N-(7-anilino-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-3-yl)methanesulfonamide
CID 67564353
N-[(7-anilino-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-3-yl)methyl]-N-phenylacetamide
CID 20791204
2-[(7-anilino-2-methyl-5-oxo-8-phenyl-1,8-naphthyridin-3-yl)amino]acetamide
CID 20790439

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol (CID 142225332) is 2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol is C/C=C/O.C=CC.Cc1cc2c(=O)cc(NC3=CCCC=C3)n(-c3ccccc3)c2nc1C.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol?
The InChIKey is TWXIYMCZKOHBPK-VQSZBRBVSA-N. The full InChI is InChI=1S/C22H21N3O.C3H6O.C3H6/c1-15-13-19-20(26)14-21(24-17-9-5-3-6-10-17)25(22(19)23-16(15)2)18-11-7-4-8-12-18;1-2-3-4;1-3-2/h4-5,7-14,24H,3,6H2,1-2H3;2-4H,1H3;3H,1H2,2H3/b;3-2+;.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol?
2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol has a molecular weight of 443.59 g/mol, XLogP of 6.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylamino)-6,7-dimethyl-1-phenyl-1,8-naphthyridin-4-one;prop-1-ene;(E)-prop-1-en-1-ol is sourced from PubChem (CID 142225332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).