4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile

C26H30N4O — CID 91953518

IUPAC4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(NCC(c3ccc(C)cc3)N3CCCCCC3)c2c1
InChIInChI=1S/C26H30N4O/c1-19-7-9-20(10-8-19)25(30-13-5-3-4-6-14-30)18-29-26-21(16-27)17-28-24-12-11-22(31-2)15-23(24)26/h7-12,15,17,25H,3-6,13-14,18H2,1-2H3,(H,28,29)
InChIKeyTXAUBCTWKDXFDO-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.45
Rot. Bonds6

About 4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile

4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile (PubChem CID 91953518) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile
PubChem CID91953518
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(NCC(c3ccc(C)cc3)N3CCCCCC3)c2c1
InChIInChI=1S/C26H30N4O/c1-19-7-9-20(10-8-19)25(30-13-5-3-4-6-14-30)18-29-26-21(16-27)17-28-24-12-11-22(31-2)15-23(24)26/h7-12,15,17,25H,3-6,13-14,18H2,1-2H3,(H,28,29)
InChIKeyTXAUBCTWKDXFDO-UHFFFAOYSA-N
XLogP5.45
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 97032475
6-methoxy-4-(1,3-thiazol-2-ylmethylamino)quinoline-3-carbonitrile
CID 91953514
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35133193
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
N-[2-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 60567884
2-(4-methoxyphenoxy)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]acetamide
CID 17013722
4-(ethylamino)-6-propoxyquinoline-3-carbonitrile
CID 55059974
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
CID 81299428
4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
CID 119137893
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 46799908
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,5-dimethylbenzenesulfonamide
CID 26942652

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile (CID 91953518) is 4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile is COc1ccc2ncc(C#N)c(NCC(c3ccc(C)cc3)N3CCCCCC3)c2c1.
What is the InChIKey of 4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is TXAUBCTWKDXFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-19-7-9-20(10-8-19)25(30-13-5-3-4-6-14-30)18-29-26-21(16-27)17-28-24-12-11-22(31-2)15-23(24)26/h7-12,15,17,25H,3-6,13-14,18H2,1-2H3,(H,28,29).
What are the key properties of 4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile?
4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 414.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 91953518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).