(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile

C23H23N3O4 — CID 2023999

IUPAC(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N=CN3CCCC3)Oc3cc(O)ccc32)cc1OC
InChIInChI=1S/C23H23N3O4/c1-28-19-8-5-15(11-21(19)29-2)22-17-7-6-16(27)12-20(17)30-23(18(22)13-24)25-14-26-9-3-4-10-26/h5-8,11-12,14,22,27H,3-4,9-10H2,1-2H3/t22-/m0/s1
InChIKeyBKUAQTUPTSOOAM-QFIPXVFZSA-N
MW405.45 g/mol
LogP3.79
Rot. Bonds5

About (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile

(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile (PubChem CID 2023999) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile
PubChem CID2023999
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N=CN3CCCC3)Oc3cc(O)ccc32)cc1OC
InChIInChI=1S/C23H23N3O4/c1-28-19-8-5-15(11-21(19)29-2)22-17-7-6-16(27)12-20(17)30-23(18(22)13-24)25-14-26-9-3-4-10-26/h5-8,11-12,14,22,27H,3-4,9-10H2,1-2H3/t22-/m0/s1
InChIKeyBKUAQTUPTSOOAM-QFIPXVFZSA-N
XLogP3.79
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2002008
(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2035447
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4003109
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 664097
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133664
(4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133669
4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3729856
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile (CID 2023999) is (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N=CN3CCCC3)Oc3cc(O)ccc32)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile?
The InChIKey is BKUAQTUPTSOOAM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-28-19-8-5-15(11-21(19)29-2)22-17-7-6-16(27)12-20(17)30-23(18(22)13-24)25-14-26-9-3-4-10-26/h5-8,11-12,14,22,27H,3-4,9-10H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile?
(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile has a molecular weight of 405.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2023999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).