2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

C23H28N4O — CID 138666219

IUPAC2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2cc(C#N)ccc2C1)=C(C)C
InChIInChI=1S/C23H28N4O/c1-15(2)20(16(3)21(25-5)26-23(4)9-10-23)22(28)27-11-8-18-12-17(13-24)6-7-19(18)14-27/h6-7,12,26H,5,8-11,14H2,1-4H3/b21-16-
InChIKeyNGMSKCLTVCABIO-PGMHBOJBSA-N
MW376.50 g/mol
LogP3.85
Rot. Bonds5

About 2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (PubChem CID 138666219) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
PubChem CID138666219
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2cc(C#N)ccc2C1)=C(C)C
InChIInChI=1S/C23H28N4O/c1-15(2)20(16(3)21(25-5)26-23(4)9-10-23)22(28)27-11-8-18-12-17(13-24)6-7-19(18)14-27/h6-7,12,26H,5,8-11,14H2,1-4H3/b21-16-
InChIKeyNGMSKCLTVCABIO-PGMHBOJBSA-N
XLogP3.85
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138665624
1-[5-(fluoromethoxy)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138665660
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate
CID 89026376
2-methyl-1-[6-(propan-2-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 177160849
N-(4-cyanophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108986354
6-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopropyl]naphthalene-2-carbonitrile
CID 18680070
6-cyano-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167915463
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide
CID 25165624
2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 58778089
2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 170355161
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The IUPAC name of 2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (CID 138666219) is 2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The canonical SMILES for 2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2cc(C#N)ccc2C1)=C(C)C.
What is the InChIKey of 2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The InChIKey is NGMSKCLTVCABIO-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H28N4O/c1-15(2)20(16(3)21(25-5)26-23(4)9-10-23)22(28)27-11-8-18-12-17(13-24)6-7-19(18)14-27/h6-7,12,26H,5,8-11,14H2,1-4H3/b21-16-.
What are the key properties of 2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile has a molecular weight of 376.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 138666219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).