9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one

C20H25N5O — CID 145475403

IUPAC9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(Nc1nc2cc[nH]c(=O)c2c2cc(/C(N)=C/N)ccc12)C(C)(C)C
InChIInChI=1S/C20H25N5O/c1-11(20(2,3)4)24-18-13-6-5-12(15(22)10-21)9-14(13)17-16(25-18)7-8-23-19(17)26/h5-11H,21-22H2,1-4H3,(H,23,26)(H,24,25)/b15-10-
InChIKeyXPJHJZHOZLNONO-GDNBJRDFSA-N
MW351.45 g/mol
LogP3.14
Rot. Bonds3

About 9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one

9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 145475403) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID145475403
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(Nc1nc2cc[nH]c(=O)c2c2cc(/C(N)=C/N)ccc12)C(C)(C)C
InChIInChI=1S/C20H25N5O/c1-11(20(2,3)4)24-18-13-6-5-12(15(22)10-21)9-14(13)17-16(25-18)7-8-23-19(17)26/h5-11H,21-22H2,1-4H3,(H,23,26)(H,24,25)/b15-10-
InChIKeyXPJHJZHOZLNONO-GDNBJRDFSA-N
XLogP3.14
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878022
6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475364
9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(cyclopropylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475411
2-[4-[1-oxo-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-9-yl]morpholin-4-ium-4-yl]acetamide
CID 91572459
9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096530
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475404
9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375544
6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 52946111
6-(3,3-dimethylbutan-2-ylamino)-4,9-di(propan-2-yl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878068
4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375691
6-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096274
9-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475388

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one (CID 145475403) is 9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one is CC(Nc1nc2cc[nH]c(=O)c2c2cc(/C(N)=C/N)ccc12)C(C)(C)C.
What is the InChIKey of 9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is XPJHJZHOZLNONO-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H25N5O/c1-11(20(2,3)4)24-18-13-6-5-12(15(22)10-21)9-14(13)17-16(25-18)7-8-23-19(17)26/h5-11H,21-22H2,1-4H3,(H,23,26)(H,24,25)/b15-10-.
What are the key properties of 9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one?
9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 351.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 145475403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).