[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone

C20H26N2O — CID 56873934

IUPAC[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone
SMILESO=C(C1CCCN1Cc1ccccc1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C20H26N2O/c23-20(22-14-17-9-4-5-10-18(17)15-22)19-11-6-12-21(19)13-16-7-2-1-3-8-16/h1-5,7-8,17-19H,6,9-15H2/t17-,18+,19?
InChIKeyKOSJKWCRSWMNLU-DFNIBXOVSA-N
MW310.44 g/mol
LogP3.08
Rot. Bonds3

About [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone

[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone (PubChem CID 56873934) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone
PubChem CID56873934
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone
SMILESO=C(C1CCCN1Cc1ccccc1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C20H26N2O/c23-20(22-14-17-9-4-5-10-18(17)15-22)19-11-6-12-21(19)13-16-7-2-1-3-8-16/h1-5,7-8,17-19H,6,9-15H2/t17-,18+,19?
InChIKeyKOSJKWCRSWMNLU-DFNIBXOVSA-N
XLogP3.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
(1-benzylpyrrolidin-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 60578972
(1-benzylpyrrolidin-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493710
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone
CID 10225228
N-[(3S)-1-[(2R)-1-benzylpyrrolidine-2-carbonyl]piperidin-3-yl]acetamide
CID 97027820
N-[(3S)-1-[(2S)-1-benzylpyrrolidine-2-carbonyl]piperidin-3-yl]acetamide
CID 97027818
N-[1-(1-benzylpyrrolidine-2-carbonyl)piperidin-4-yl]acetamide
CID 49399454
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone
CID 124781007
(1-benzylpyrrolidin-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546904
(1-benzylpyrrolidin-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119398857
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone?
The IUPAC name of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone (CID 56873934) is [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone.
What is the SMILES notation for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone?
The canonical SMILES for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone is O=C(C1CCCN1Cc1ccccc1)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone?
The InChIKey is KOSJKWCRSWMNLU-DFNIBXOVSA-N. The full InChI is InChI=1S/C20H26N2O/c23-20(22-14-17-9-4-5-10-18(17)15-22)19-11-6-12-21(19)13-16-7-2-1-3-8-16/h1-5,7-8,17-19H,6,9-15H2/t17-,18+,19?.
What are the key properties of [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone?
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone has a molecular weight of 310.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 56873934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).