(2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide

C25H30N2O4 — CID 99907064

IUPAC(2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide
SMILESCOc1cc(C(=O)NCCN2CCCCC2)c2c(c1)C(=O)[C@@H](C)[C@H](c1ccccc1)O2
InChIInChI=1S/C25H30N2O4/c1-17-22(28)20-15-19(30-2)16-21(24(20)31-23(17)18-9-5-3-6-10-18)25(29)26-11-14-27-12-7-4-8-13-27/h3,5-6,9-10,15-17,23H,4,7-8,11-14H2,1-2H3,(H,26,29)/t17-,23-/m1/s1
InChIKeyIQHUAWLBLWVAHR-UZUQRXQVSA-N
MW422.53 g/mol
LogP3.86
Rot. Bonds6

About (2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide

(2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide (PubChem CID 99907064) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide.

Molecular Properties

Compound Name(2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide
PubChem CID99907064
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide
SMILESCOc1cc(C(=O)NCCN2CCCCC2)c2c(c1)C(=O)[C@@H](C)[C@H](c1ccccc1)O2
InChIInChI=1S/C25H30N2O4/c1-17-22(28)20-15-19(30-2)16-21(24(20)31-23(17)18-9-5-3-6-10-18)25(29)26-11-14-27-12-7-4-8-13-27/h3,5-6,9-10,15-17,23H,4,7-8,11-14H2,1-2H3,(H,26,29)/t17-,23-/m1/s1
InChIKeyIQHUAWLBLWVAHR-UZUQRXQVSA-N
XLogP3.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide?
The IUPAC name of (2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide (CID 99907064) is (2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide.
What is the SMILES notation for (2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide?
The canonical SMILES for (2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide is COc1cc(C(=O)NCCN2CCCCC2)c2c(c1)C(=O)[C@@H](C)[C@H](c1ccccc1)O2.
What is the InChIKey of (2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide?
The InChIKey is IQHUAWLBLWVAHR-UZUQRXQVSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17-22(28)20-15-19(30-2)16-21(24(20)31-23(17)18-9-5-3-6-10-18)25(29)26-11-14-27-12-7-4-8-13-27/h3,5-6,9-10,15-17,23H,4,7-8,11-14H2,1-2H3,(H,26,29)/t17-,23-/m1/s1.
What are the key properties of (2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide?
(2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide is sourced from PubChem (CID 99907064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).