(4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide

C22H28N2O — CID 143759058

IUPAC(4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2ccccc2)C[C@@H]1C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C22H28N2O/c1-22(2)12-7-10-18(11-13-22)19-15-24(16-20(19)21(25)23-3)14-17-8-5-4-6-9-17/h4-13,19-20H,14-16H2,1-3H3,(H,23,25)/t19-,20?/m1/s1
InChIKeyPSHPUHXEEDSPCP-FIWHBWSRSA-N
MW336.48 g/mol
LogP3.56
Rot. Bonds4

About (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide

(4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 143759058) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide
PubChem CID143759058
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1CN(Cc2ccccc2)C[C@@H]1C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C22H28N2O/c1-22(2)12-7-10-18(11-13-22)19-15-24(16-20(19)21(25)23-3)14-17-8-5-4-6-9-17/h4-13,19-20H,14-16H2,1-3H3,(H,23,25)/t19-,20?/m1/s1
InChIKeyPSHPUHXEEDSPCP-FIWHBWSRSA-N
XLogP3.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389
1-benzyl-N-methyl-4-[[2-(3-methylpyrazol-1-yl)acetyl]amino]pyrrolidine-3-carboxamide
CID 171143171
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
1-benzyl-4-(ethylamino)pyrrolidine-3-carboxylic acid
CID 83851265
(1R,5R,7S)-3-benzyl-N-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 10332919
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
CID 130943422

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide (CID 143759058) is (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)C1CN(Cc2ccccc2)C[C@@H]1C1=CC=CC(C)(C)C=C1.
What is the InChIKey of (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is PSHPUHXEEDSPCP-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H28N2O/c1-22(2)12-7-10-18(11-13-22)19-15-24(16-20(19)21(25)23-3)14-17-8-5-4-6-9-17/h4-13,19-20H,14-16H2,1-3H3,(H,23,25)/t19-,20?/m1/s1.
What are the key properties of (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide?
(4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 336.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 143759058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).