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

C24H28N4O2 — CID 2001967

IUPAC(4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCN1CCN(C=NC2=C(C#N)[C@@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)O2)CC1
InChIInChI=1S/C24H28N4O2/c1-24(2)13-19(29)22-20(14-24)30-23(26-16-28-11-9-27(3)10-12-28)18(15-25)21(22)17-7-5-4-6-8-17/h4-8,16,21H,9-14H2,1-3H3/t21-/m1/s1
InChIKeyYYKGEQLXOIOEML-OAQYLSRUSA-N
MW404.51 g/mol
LogP3.45
Rot. Bonds3

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

(4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 2001967) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID2001967
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCN1CCN(C=NC2=C(C#N)[C@@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)O2)CC1
InChIInChI=1S/C24H28N4O2/c1-24(2)13-19(29)22-20(14-24)30-23(26-16-28-11-9-27(3)10-12-28)18(15-25)21(22)17-7-5-4-6-8-17/h4-8,16,21H,9-14H2,1-3H3/t21-/m1/s1
InChIKeyYYKGEQLXOIOEML-OAQYLSRUSA-N
XLogP3.45
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 664097
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
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
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile
CID 3604845
ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate
CID 139237696
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1035623
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 14737589
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042

Frequently Asked Questions

What is the IUPAC name of (4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile (CID 2001967) is (4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile is CN1CCN(C=NC2=C(C#N)[C@@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)O2)CC1.
What is the InChIKey of (4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is YYKGEQLXOIOEML-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-24(2)13-19(29)22-20(14-24)30-23(26-16-28-11-9-27(3)10-12-28)18(15-25)21(22)17-7-5-4-6-8-17/h4-8,16,21H,9-14H2,1-3H3/t21-/m1/s1.
What are the key properties of (4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile?
(4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 404.51 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2001967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).