[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate

C23H25N3O5 — CID 1341700

IUPAC[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H25N3O5/c1-23(2)11-17(27)20-18(12-23)31-21(25)16(13-24)19(20)14-3-5-15(6-4-14)30-22(28)26-7-9-29-10-8-26/h3-6,19H,7-12,25H2,1-2H3/t19-/m0/s1
InChIKeyYGCVSKNJZKVUMI-IBGZPJMESA-N
MW423.47 g/mol
LogP2.97
Rot. Bonds2

About [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate

[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate (PubChem CID 1341700) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate
PubChem CID1341700
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H25N3O5/c1-23(2)11-17(27)20-18(12-23)31-21(25)16(13-24)19(20)14-3-5-15(6-4-14)30-22(28)26-7-9-29-10-8-26/h3-6,19H,7-12,25H2,1-2H3/t19-/m0/s1
InChIKeyYGCVSKNJZKVUMI-IBGZPJMESA-N
XLogP2.97
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1087984
methyl 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenoxy]acetate
CID 1096106
2-amino-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3154983
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] acetate
CID 2864640
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 3675236
2-amino-4-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4574177
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1258729
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 4287199

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate?
The IUPAC name of [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate (CID 1341700) is [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(OC(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate?
The InChIKey is YGCVSKNJZKVUMI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2)11-17(27)20-18(12-23)31-21(25)16(13-24)19(20)14-3-5-15(6-4-14)30-22(28)26-7-9-29-10-8-26/h3-6,19H,7-12,25H2,1-2H3/t19-/m0/s1.
What are the key properties of [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate?
[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 1341700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).