(5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one

C40H42N2O4 — CID 118550896

IUPAC(5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]2(C)C(=O)N2C(=O)C(C)C[C@H]2c2ccccc2)cc1OC1Cc2ccccc2C1
InChIInChI=1S/C40H42N2O4/c1-27-20-35(29-14-8-5-9-15-29)42(38(27)43)39(44)40(2)26-41(24-28-12-6-4-7-13-28)25-34(40)32-18-19-36(45-3)37(23-32)46-33-21-30-16-10-11-17-31(30)22-33/h4-19,23,27,33-35H,20-22,24-26H2,1-3H3/t27?,34-,35-,40+/m0/s1
InChIKeySNLKVDGKDNPWQF-XNXVAPRPSA-N
MW614.79 g/mol
LogP6.98
Rot. Bonds8

About (5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one

(5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one (PubChem CID 118550896) has the molecular formula C40H42N2O4 and a molecular weight of 614.79 g/mol. Its IUPAC name is (5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one
PubChem CID118550896
Molecular FormulaC40H42N2O4
Molecular Weight614.79 g/mol
Exact Mass614.31
IUPAC Name(5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]2(C)C(=O)N2C(=O)C(C)C[C@H]2c2ccccc2)cc1OC1Cc2ccccc2C1
InChIInChI=1S/C40H42N2O4/c1-27-20-35(29-14-8-5-9-15-29)42(38(27)43)39(44)40(2)26-41(24-28-12-6-4-7-13-28)25-34(40)32-18-19-36(45-3)37(23-32)46-33-21-30-16-10-11-17-31(30)22-33/h4-19,23,27,33-35H,20-22,24-26H2,1-3H3/t27?,34-,35-,40+/m0/s1
InChIKeySNLKVDGKDNPWQF-XNXVAPRPSA-N
XLogP6.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one?
The IUPAC name of (5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one (CID 118550896) is (5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one is COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]2(C)C(=O)N2C(=O)C(C)C[C@H]2c2ccccc2)cc1OC1Cc2ccccc2C1.
What is the InChIKey of (5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one?
The InChIKey is SNLKVDGKDNPWQF-XNXVAPRPSA-N. The full InChI is InChI=1S/C40H42N2O4/c1-27-20-35(29-14-8-5-9-15-29)42(38(27)43)39(44)40(2)26-41(24-28-12-6-4-7-13-28)25-34(40)32-18-19-36(45-3)37(23-32)46-33-21-30-16-10-11-17-31(30)22-33/h4-19,23,27,33-35H,20-22,24-26H2,1-3H3/t27?,34-,35-,40+/m0/s1.
What are the key properties of (5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one?
(5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one has a molecular weight of 614.79 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(3S,4S)-1-benzyl-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-3-methyl-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 118550896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).