(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one

C32H35NO4 — CID 139086421

IUPAC(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2c2ccc(C(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H35NO4/c1-36-28-18-12-23(13-19-28)21-33-30(34)20-29(37-22-24-8-4-2-5-9-24)31(33)25-14-16-27(17-15-25)32(35)26-10-6-3-7-11-26/h2,4-5,8-9,12-19,26,29,31H,3,6-7,10-11,20-22H2,1H3/t29-,31+/m0/s1
InChIKeyIMQDAPGVLNNHLJ-IGYGKHONSA-N
MW497.64 g/mol
LogP6.52
Rot. Bonds9

About (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one

(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one (PubChem CID 139086421) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
PubChem CID139086421
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2c2ccc(C(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H35NO4/c1-36-28-18-12-23(13-19-28)21-33-30(34)20-29(37-22-24-8-4-2-5-9-24)31(33)25-14-16-27(17-15-25)32(35)26-10-6-3-7-11-26/h2,4-5,8-9,12-19,26,29,31H,3,6-7,10-11,20-22H2,1H3/t29-,31+/m0/s1
InChIKeyIMQDAPGVLNNHLJ-IGYGKHONSA-N
XLogP6.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one (CID 139086421) is (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one is COc1ccc(CN2C(=O)C[C@H](OCc3ccccc3)[C@H]2c2ccc(C(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
The InChIKey is IMQDAPGVLNNHLJ-IGYGKHONSA-N. The full InChI is InChI=1S/C32H35NO4/c1-36-28-18-12-23(13-19-28)21-33-30(34)20-29(37-22-24-8-4-2-5-9-24)31(33)25-14-16-27(17-15-25)32(35)26-10-6-3-7-11-26/h2,4-5,8-9,12-19,26,29,31H,3,6-7,10-11,20-22H2,1H3/t29-,31+/m0/s1.
What are the key properties of (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one?
(4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one has a molecular weight of 497.64 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[4-(cyclohexanecarbonyl)phenyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 139086421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).