(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide

C28H34N2O3 — CID 92605189

IUPAC(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(C[C@@]2(C(=O)N(C)C)CCN(C(=O)[C@@H]3CC=CCC3)C2)cc1
InChIInChI=1S/C28H34N2O3/c1-29(2)27(32)28(17-18-30(20-28)26(31)23-9-5-4-6-10-23)19-21-13-15-22(16-14-21)24-11-7-8-12-25(24)33-3/h4-5,7-8,11-16,23H,6,9-10,17-20H2,1-3H3/t23-,28+/m1/s1
InChIKeySFAXTMSGJAULHQ-LXFBAYGMSA-N
MW446.59 g/mol
LogP4.57
Rot. Bonds6

About (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide

(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide (PubChem CID 92605189) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
PubChem CID92605189
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(C[C@@]2(C(=O)N(C)C)CCN(C(=O)[C@@H]3CC=CCC3)C2)cc1
InChIInChI=1S/C28H34N2O3/c1-29(2)27(32)28(17-18-30(20-28)26(31)23-9-5-4-6-10-23)19-21-13-15-22(16-14-21)24-11-7-8-12-25(24)33-3/h4-5,7-8,11-16,23H,6,9-10,17-20H2,1-3H3/t23-,28+/m1/s1
InChIKeySFAXTMSGJAULHQ-LXFBAYGMSA-N
XLogP4.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyacetyl)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 110231473
(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[(1R,2R)-2-methylcyclopropanecarbonyl]pyrrolidine-3-carboxamide
CID 124805911
1-(cyclopentanecarbonyl)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110231496
1-(cyclopropanecarbonyl)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110231502
(3S)-1-(cyclopropanecarbonyl)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579727
3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 110231482
1-(cyclopropanecarbonyl)-N,N-dimethyl-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 110232463
(3R)-1-(cyclopropanecarbonyl)-N,N-dimethyl-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 92604751
1-(cyclohex-3-ene-1-carbonyl)-4-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 155982797
1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230861
(3R)-1-(cyclopropanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605129
(3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605173

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide (CID 92605189) is (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide is COc1ccccc1-c1ccc(C[C@@]2(C(=O)N(C)C)CCN(C(=O)[C@@H]3CC=CCC3)C2)cc1.
What is the InChIKey of (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The InChIKey is SFAXTMSGJAULHQ-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-29(2)27(32)28(17-18-30(20-28)26(31)23-9-5-4-6-10-23)19-21-13-15-22(16-14-21)24-11-7-8-12-25(24)33-3/h4-5,7-8,11-16,23H,6,9-10,17-20H2,1-3H3/t23-,28+/m1/s1.
What are the key properties of (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide?
(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide has a molecular weight of 446.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 92605189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).