6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one

C30H31N5O2 — CID 139552608

IUPAC6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one
SMILESC/C=N/C(=C\CC)c1ccc(-c2c(=O)n(-c3ccc(N)c(/C=N/C)c3)cc3ccc(OCC)nc23)cc1
InChIInChI=1S/C30H31N5O2/c1-5-8-26(33-6-2)20-9-11-21(12-10-20)28-29-22(13-16-27(34-29)37-7-3)19-35(30(28)36)24-14-15-25(31)23(17-24)18-32-4/h6,8-19H,5,7,31H2,1-4H3/b26-8-,32-18+,33-6+
InChIKeyXAEOTFAKRQBDEF-LWRCYGTCSA-N
MW493.61 g/mol
LogP5.92
Rot. Bonds8

About 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one

6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one (PubChem CID 139552608) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one.

Molecular Properties

Compound Name6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one
PubChem CID139552608
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one
SMILESC/C=N/C(=C\CC)c1ccc(-c2c(=O)n(-c3ccc(N)c(/C=N/C)c3)cc3ccc(OCC)nc23)cc1
InChIInChI=1S/C30H31N5O2/c1-5-8-26(33-6-2)20-9-11-21(12-10-20)28-29-22(13-16-27(34-29)37-7-3)19-35(30(28)36)24-14-15-25(31)23(17-24)18-32-4/h6,8-19H,5,7,31H2,1-4H3/b26-8-,32-18+,33-6+
InChIKeyXAEOTFAKRQBDEF-LWRCYGTCSA-N
XLogP5.92
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-2-ethoxy-6-(2-methylindazol-5-yl)-1,6-naphthyridin-7-one
CID 139536281
3-[4-amino-3-(methyliminomethyl)phenyl]-1-(4-chlorophenyl)-7-(2,2,2-trifluoroethoxy)-1,8-naphthyridin-2-one
CID 155347783
8-(4-chlorophenyl)-2-cyclopropyloxy-6-(2-methylindazol-5-yl)-1,6-naphthyridin-7-one
CID 139551966
3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one
CID 139552167
7-[4-amino-3-(methyliminomethyl)phenyl]-5-[4-[bis(sulfanyl)methoxy]phenyl]-3-(2,2-difluoroethoxy)pyrido[2,3-b]pyrazin-6-one
CID 155732321
7-ethoxy-3-(2-methylindazol-5-yl)-1-(4-methylphenyl)-1,8-naphthyridin-2-one
CID 164841224
3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-1-(4-methoxyphenyl)-4-methylpyridin-2-one
CID 139552150
4-(benzhydrylideneamino)-5-ethoxy-2-(methyliminomethyl)aniline
CID 177040479
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(1-ethyl-6-imino-3-pyridinyl)-1,8-naphthyridin-2-one
CID 162620056
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(4-methoxyphenyl)-1,8-naphthyridin-2-one
CID 155347702
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(6-oxo-1H-pyridin-3-yl)-1,8-naphthyridin-2-one
CID 156805156
1-[6-(difluoromethoxy)-3-pyridinyl]-7-ethoxy-3-(4-methoxyphenyl)-1,8-naphthyridin-2-one
CID 155347871

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one?
The IUPAC name of 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one (CID 139552608) is 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one.
What is the SMILES notation for 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one?
The canonical SMILES for 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one is C/C=N/C(=C\CC)c1ccc(-c2c(=O)n(-c3ccc(N)c(/C=N/C)c3)cc3ccc(OCC)nc23)cc1.
What is the InChIKey of 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one?
The InChIKey is XAEOTFAKRQBDEF-LWRCYGTCSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-5-8-26(33-6-2)20-9-11-21(12-10-20)28-29-22(13-16-27(34-29)37-7-3)19-35(30(28)36)24-14-15-25(31)23(17-24)18-32-4/h6,8-19H,5,7,31H2,1-4H3/b26-8-,32-18+,33-6+.
What are the key properties of 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one?
6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one has a molecular weight of 493.61 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-3-(methyliminomethyl)phenyl]-2-ethoxy-8-[4-[(Z)-1-(ethylideneamino)but-1-enyl]phenyl]-1,6-naphthyridin-7-one is sourced from PubChem (CID 139552608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).