1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine

C28H36N4 — CID 145025497

IUPAC1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine
SMILESC=C/N=C(/C=C(\C)CN1CCc2c(-c3ccc(C)cc3)cc(C(=C)N)nc2C1)C(C)(C)C
InChIInChI=1S/C28H36N4/c1-8-30-27(28(5,6)7)15-20(3)17-32-14-13-23-24(22-11-9-19(2)10-12-22)16-25(21(4)29)31-26(23)18-32/h8-12,15-16H,1,4,13-14,17-18,29H2,2-3,5-7H3/b20-15+,30-27-
InChIKeyGOTQKYYPEDYPEC-IMKCTWNASA-N
MW428.62 g/mol
LogP5.92
Rot. Bonds6

About 1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine

1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine (PubChem CID 145025497) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine.

Molecular Properties

Compound Name1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine
PubChem CID145025497
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Name1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine
SMILESC=C/N=C(/C=C(\C)CN1CCc2c(-c3ccc(C)cc3)cc(C(=C)N)nc2C1)C(C)(C)C
InChIInChI=1S/C28H36N4/c1-8-30-27(28(5,6)7)15-20(3)17-32-14-13-23-24(22-11-9-19(2)10-12-22)16-25(21(4)29)31-26(23)18-32/h8-12,15-16H,1,4,13-14,17-18,29H2,2-3,5-7H3/b20-15+,30-27-
InChIKeyGOTQKYYPEDYPEC-IMKCTWNASA-N
XLogP5.92
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6-[4-(4,4-difluoropiperidin-1-yl)-2-prop-1-en-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]-N-ethenyl-2,2-difluoro-5-methylhex-4-en-3-imine;ethane;methane
CID 145025465
(E)-N-[3-[4-(2,4-dimethylphenyl)-2-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]prop-1-en-2-yl]-3-methylpent-2-en-1-imine
CID 145025485
4-(4-fluorophenyl)-7-[(3-methylsulfinylphenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 154985629
4-(4-fluorophenyl)-7-[[(2S,4R)-2-(trifluoromethyl)piperidin-4-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 118911190
4-(2,4-dimethylphenyl)-7-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 118911208
4-(2,4-difluorophenyl)-7-[(1-methyltetrazol-5-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 118911297
4-(4-chloro-2-fluorophenyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 118911031
4-(2,4-difluorophenyl)-7-[(3-fluoro-5,5-dimethyloxolan-3-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 118902417
7-[(3-tert-butyltriazol-4-yl)methyl]-4-(4-chloro-2,6-difluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 118913157
2-(4-methylphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863552
2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863532
7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865051

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine?
The IUPAC name of 1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine (CID 145025497) is 1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine.
What is the SMILES notation for 1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine?
The canonical SMILES for 1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine is C=C/N=C(/C=C(\C)CN1CCc2c(-c3ccc(C)cc3)cc(C(=C)N)nc2C1)C(C)(C)C.
What is the InChIKey of 1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine?
The InChIKey is GOTQKYYPEDYPEC-IMKCTWNASA-N. The full InChI is InChI=1S/C28H36N4/c1-8-30-27(28(5,6)7)15-20(3)17-32-14-13-23-24(22-11-9-19(2)10-12-22)16-25(21(4)29)31-26(23)18-32/h8-12,15-16H,1,4,13-14,17-18,29H2,2-3,5-7H3/b20-15+,30-27-.
What are the key properties of 1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine?
1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine has a molecular weight of 428.62 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(E)-4-ethenylimino-2,5,5-trimethylhex-2-enyl]-4-(4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethenamine is sourced from PubChem (CID 145025497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).