(4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile

C23H21N3O2 — CID 91929774

IUPAC(4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile
SMILES[H]/N=C1\OC2=C(C(=O)CN([C@H](C)c3ccccc3)C2)[C@H](c2ccccc2)C1C#N
InChIInChI=1S/C23H21N3O2/c1-15(16-8-4-2-5-9-16)26-13-19(27)22-20(14-26)28-23(25)18(12-24)21(22)17-10-6-3-7-11-17/h2-11,15,18,21,25H,13-14H2,1H3/b25-23-/t15-,18?,21-/m1/s1
InChIKeyQBBREKCMHWZDRU-XBMNJZAASA-N
MW371.44 g/mol
LogP3.82
Rot. Bonds3

About (4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile

(4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile (PubChem CID 91929774) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile
PubChem CID91929774
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile
SMILES[H]/N=C1\OC2=C(C(=O)CN([C@H](C)c3ccccc3)C2)[C@H](c2ccccc2)C1C#N
InChIInChI=1S/C23H21N3O2/c1-15(16-8-4-2-5-9-16)26-13-19(27)22-20(14-26)28-23(25)18(12-24)21(22)17-10-6-3-7-11-17/h2-11,15,18,21,25H,13-14H2,1H3/b25-23-/t15-,18?,21-/m1/s1
InChIKeyQBBREKCMHWZDRU-XBMNJZAASA-N
XLogP3.82
TPSA77.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile (CID 91929774) is (4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile is [H]/N=C1\OC2=C(C(=O)CN([C@H](C)c3ccccc3)C2)[C@H](c2ccccc2)C1C#N.
What is the InChIKey of (4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile?
The InChIKey is QBBREKCMHWZDRU-XBMNJZAASA-N. The full InChI is InChI=1S/C23H21N3O2/c1-15(16-8-4-2-5-9-16)26-13-19(27)22-20(14-26)28-23(25)18(12-24)21(22)17-10-6-3-7-11-17/h2-11,15,18,21,25H,13-14H2,1H3/b25-23-/t15-,18?,21-/m1/s1.
What are the key properties of (4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile?
(4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 91929774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).