N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide

C37H37ClN2O5 — CID 58917580

IUPACN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide
SMILESO=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)ccc2o1
InChIInChI=1S/C37H37ClN2O5/c38-28-14-10-25(11-15-28)20-29(39-37(44)35-22-33(42)32-21-30(41)16-17-34(32)45-35)19-24-8-12-26(13-9-24)31-6-2-1-5-27(31)23-40-18-4-3-7-36(40)43/h1-2,5-6,10-11,14-17,19,21-22,26,29,41H,3-4,7-9,12-13,18,20,23H2,(H,39,44)/b24-19-/t26?,29-/m0/s1
InChIKeyUNEUDOXQVLEVHH-CARFHIKTSA-N
MW625.17 g/mol
LogP7.29
Rot. Bonds8

About N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide

N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide (PubChem CID 58917580) has the molecular formula C37H37ClN2O5 and a molecular weight of 625.17 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide
PubChem CID58917580
Molecular FormulaC37H37ClN2O5
Molecular Weight625.17 g/mol
Exact Mass624.24
IUPAC NameN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide
SMILESO=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)ccc2o1
InChIInChI=1S/C37H37ClN2O5/c38-28-14-10-25(11-15-28)20-29(39-37(44)35-22-33(42)32-21-30(41)16-17-34(32)45-35)19-24-8-12-26(13-9-24)31-6-2-1-5-27(31)23-40-18-4-3-7-36(40)43/h1-2,5-6,10-11,14-17,19,21-22,26,29,41H,3-4,7-9,12-13,18,20,23H2,(H,39,44)/b24-19-/t26?,29-/m0/s1
InChIKeyUNEUDOXQVLEVHH-CARFHIKTSA-N
XLogP7.29
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.17
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide (CID 58917580) is N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide is O=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(O)ccc2o1.
What is the InChIKey of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide?
The InChIKey is UNEUDOXQVLEVHH-CARFHIKTSA-N. The full InChI is InChI=1S/C37H37ClN2O5/c38-28-14-10-25(11-15-28)20-29(39-37(44)35-22-33(42)32-21-30(41)16-17-34(32)45-35)19-24-8-12-26(13-9-24)31-6-2-1-5-27(31)23-40-18-4-3-7-36(40)43/h1-2,5-6,10-11,14-17,19,21-22,26,29,41H,3-4,7-9,12-13,18,20,23H2,(H,39,44)/b24-19-/t26?,29-/m0/s1.
What are the key properties of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide?
N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide has a molecular weight of 625.17 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-hydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).