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

C23H23N3O5 — CID 2002008

IUPAC(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N=CN3CCOCC3)Oc3cc(O)ccc32)cc1OC
InChIInChI=1S/C23H23N3O5/c1-28-19-6-3-15(11-21(19)29-2)22-17-5-4-16(27)12-20(17)31-23(18(22)13-24)25-14-26-7-9-30-10-8-26/h3-6,11-12,14,22,27H,7-10H2,1-2H3/t22-/m0/s1
InChIKeyODKBCXOBGKJMOY-QFIPXVFZSA-N
MW421.45 g/mol
LogP3.03
Rot. Bonds5

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

(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile (PubChem CID 2002008) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
PubChem CID2002008
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N=CN3CCOCC3)Oc3cc(O)ccc32)cc1OC
InChIInChI=1S/C23H23N3O5/c1-28-19-6-3-15(11-21(19)29-2)22-17-5-4-16(27)12-20(17)31-23(18(22)13-24)25-14-26-7-9-30-10-8-26/h3-6,11-12,14,22,27H,7-10H2,1-2H3/t22-/m0/s1
InChIKeyODKBCXOBGKJMOY-QFIPXVFZSA-N
XLogP3.03
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2023999
(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2035447
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4003109
(4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133669
(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133664
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 664097
(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014590
(4R)-2-amino-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1084074
(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 95167191

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile (CID 2002008) is (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N=CN3CCOCC3)Oc3cc(O)ccc32)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile?
The InChIKey is ODKBCXOBGKJMOY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-28-19-6-3-15(11-21(19)29-2)22-17-5-4-16(27)12-20(17)31-23(18(22)13-24)25-14-26-7-9-30-10-8-26/h3-6,11-12,14,22,27H,7-10H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile?
(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile has a molecular weight of 421.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2002008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).