4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C26H32N4O4 — CID 664097

IUPAC4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N=CN3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C26H32N4O4/c1-26(2)13-19(31)24-22(14-26)34-25(28-16-30-10-8-29(3)9-11-30)18(15-27)23(24)17-6-7-20(32-4)21(12-17)33-5/h6-7,12,16,23H,8-11,13-14H2,1-5H3
InChIKeyYIVCFUICKOUOQK-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.47
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 664097) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID664097
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N=CN3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C26H32N4O4/c1-26(2)13-19(31)24-22(14-26)34-25(28-16-30-10-8-29(3)9-11-30)18(15-27)23(24)17-6-7-20(32-4)21(12-17)33-5/h6-7,12,16,23H,8-11,13-14H2,1-5H3
InChIKeyYIVCFUICKOUOQK-UHFFFAOYSA-N
XLogP3.47
TPSA87.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2001967
(4S)-2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7242366
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] acetate
CID 2864640
4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3717935
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1042960
(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2023999
(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1420852
(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2002008
(4R)-2-amino-4-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1286422
2-amino-4-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4574177
2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
CID 1345443

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 664097) is 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N=CN3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is YIVCFUICKOUOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-26(2)13-19(31)24-22(14-26)34-25(28-16-30-10-8-29(3)9-11-30)18(15-27)23(24)17-6-7-20(32-4)21(12-17)33-5/h6-7,12,16,23H,8-11,13-14H2,1-5H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 664097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).