[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate

C25H21N3O5 — CID 18645536

IUPAC[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(OC(=O)c2ccccc2)C(=O)c2cccnc2)[C@H]1O
InChIInChI=1S/C25H21N3O5/c1-25(2)22(29)21(19-13-16(14-26)10-11-20(19)32-25)28(23(30)18-9-6-12-27-15-18)33-24(31)17-7-4-3-5-8-17/h3-13,15,21-22,29H,1-2H3/t21-,22+/m0/s1
InChIKeySGJWOHXVVVDRIY-FCHUYYIVSA-N
MW443.46 g/mol
LogP3.44
Rot. Bonds3

About [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate

[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate (PubChem CID 18645536) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate.

Molecular Properties

Compound Name[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate
PubChem CID18645536
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(OC(=O)c2ccccc2)C(=O)c2cccnc2)[C@H]1O
InChIInChI=1S/C25H21N3O5/c1-25(2)22(29)21(19-13-16(14-26)10-11-20(19)32-25)28(23(30)18-9-6-12-27-15-18)33-24(31)17-7-4-3-5-8-17/h3-13,15,21-22,29H,1-2H3/t21-,22+/m0/s1
InChIKeySGJWOHXVVVDRIY-FCHUYYIVSA-N
XLogP3.44
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
[benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate
CID 54054743
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide
CID 54023580
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 18666828
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide
CID 54513030
N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide
CID 10643444
2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide
CID 10670721
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
CID 18645538
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate
CID 10717117

Frequently Asked Questions

What is the IUPAC name of [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate?
The IUPAC name of [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate (CID 18645536) is [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate.
What is the SMILES notation for [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate?
The canonical SMILES for [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate is CC1(C)Oc2ccc(C#N)cc2[C@H](N(OC(=O)c2ccccc2)C(=O)c2cccnc2)[C@H]1O.
What is the InChIKey of [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate?
The InChIKey is SGJWOHXVVVDRIY-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-25(2)22(29)21(19-13-16(14-26)10-11-20(19)32-25)28(23(30)18-9-6-12-27-15-18)33-24(31)17-7-4-3-5-8-17/h3-13,15,21-22,29H,1-2H3/t21-,22+/m0/s1.
What are the key properties of [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate?
[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate has a molecular weight of 443.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate is sourced from PubChem (CID 18645536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).