[2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate

C21H21N3O5 — CID 7277892

IUPAC[2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC(=O)N1CCOCC1
InChIInChI=1S/C21H21N3O5/c22-12-14-18(19-15(25)5-3-7-17(19)28-20(14)23)13-4-1-2-6-16(13)29-21(26)24-8-10-27-11-9-24/h1-2,4,6,18H,3,5,7-11,23H2/t18-/m1/s1
InChIKeyMZQPKIRQIXRHBL-GOSISDBHSA-N
MW395.42 g/mol
LogP2.33
Rot. Bonds2

About [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate

[2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate (PubChem CID 7277892) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate
PubChem CID7277892
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC(=O)N1CCOCC1
InChIInChI=1S/C21H21N3O5/c22-12-14-18(19-15(25)5-3-7-17(19)28-20(14)23)13-4-1-2-6-16(13)29-21(26)24-8-10-27-11-9-24/h1-2,4,6,18H,3,5,7-11,23H2/t18-/m1/s1
InChIKeyMZQPKIRQIXRHBL-GOSISDBHSA-N
XLogP2.33
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] morpholine-4-carboxylate
CID 3235848
(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679267
[2-[6-amino-5-cyano-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate
CID 3241692
[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] morpholine-4-carboxylate
CID 1341700
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4S)-2-amino-4-(2,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002377
2-amino-4-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 56679787
2-amino-4-(6-methyl-2-morpholin-4-ylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 56673146
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate
CID 2908040
methyl 4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]benzoate
CID 672977

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate?
The IUPAC name of [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate (CID 7277892) is [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate?
The canonical SMILES for [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC(=O)N1CCOCC1.
What is the InChIKey of [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate?
The InChIKey is MZQPKIRQIXRHBL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O5/c22-12-14-18(19-15(25)5-3-7-17(19)28-20(14)23)13-4-1-2-6-16(13)29-21(26)24-8-10-27-11-9-24/h1-2,4,6,18H,3,5,7-11,23H2/t18-/m1/s1.
What are the key properties of [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate?
[2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 7277892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).