(3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C22H31N3O — CID 44560386

IUPAC(3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C22H31N3O/c1-23(2)22(26)25-15-19-9-10-20(21(19)16-25)18-7-5-17(6-8-18)11-14-24-12-3-4-13-24/h5-8,10,19,21H,3-4,9,11-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyIBVHHWGLHMFPKH-PZJWPPBQSA-N
MW353.51 g/mol
LogP3.34
Rot. Bonds4

About (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

(3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 44560386) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID44560386
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name(3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C22H31N3O/c1-23(2)22(26)25-15-19-9-10-20(21(19)16-25)18-7-5-17(6-8-18)11-14-24-12-3-4-13-24/h5-8,10,19,21H,3-4,9,11-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyIBVHHWGLHMFPKH-PZJWPPBQSA-N
XLogP3.34
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 44560386) is (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is CN(C)C(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is IBVHHWGLHMFPKH-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H31N3O/c1-23(2)22(26)25-15-19-9-10-20(21(19)16-25)18-7-5-17(6-8-18)11-14-24-12-3-4-13-24/h5-8,10,19,21H,3-4,9,11-16H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
(3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 353.51 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N,N-dimethyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 44560386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).