1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one

C23H32N2O — CID 69118670

IUPAC1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@H]2C1
InChIInChI=1S/C23H32N2O/c1-17(2)23(26)25-15-20-9-10-21(22(20)16-25)19-7-5-18(6-8-19)11-14-24-12-3-4-13-24/h5-8,10,17,20,22H,3-4,9,11-16H2,1-2H3/t20-,22+/m1/s1
InChIKeyWRXMGBIIRVOTNL-IRLDBZIGSA-N
MW352.52 g/mol
LogP3.84
Rot. Bonds5

About 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one

1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one (PubChem CID 69118670) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one
PubChem CID69118670
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@H]2C1
InChIInChI=1S/C23H32N2O/c1-17(2)23(26)25-15-20-9-10-21(22(20)16-25)19-7-5-18(6-8-19)11-14-24-12-3-4-13-24/h5-8,10,17,20,22H,3-4,9,11-16H2,1-2H3/t20-,22+/m1/s1
InChIKeyWRXMGBIIRVOTNL-IRLDBZIGSA-N
XLogP3.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[4-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one
CID 69155502
oxolan-3-yl-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 71197290
1,2-oxazol-5-yl-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 69113292
(3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
CID 69118599
3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile
CID 69113299
1-[2-[4-(2-benzyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-4-yl)phenyl]ethyl]piperidin-2-one
CID 143469625
bis[4-(2-pyrrolidin-1-ylethyl)phenyl]methanone
CID 57106697
1-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110393954
2-methyl-1-[4-[4-[4-(4-piperidin-1-ylbutyl)phenyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
CID 142884733
1-[2-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 75524212
2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071367
4-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 91648682

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one (CID 69118670) is 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C[C@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one?
The InChIKey is WRXMGBIIRVOTNL-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H32N2O/c1-17(2)23(26)25-15-20-9-10-21(22(20)16-25)19-7-5-18(6-8-19)11-14-24-12-3-4-13-24/h5-8,10,17,20,22H,3-4,9,11-16H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one?
1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one has a molecular weight of 352.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 69118670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).