(3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

C23H36N2O — CID 100909093

IUPAC(3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESCC(C)OC1CCC(N[C@@H]2CC[C@@H]3CN(Cc4ccccc4)C[C@H]32)CC1
InChIInChI=1S/C23H36N2O/c1-17(2)26-21-11-9-20(10-12-21)24-23-13-8-19-15-25(16-22(19)23)14-18-6-4-3-5-7-18/h3-7,17,19-24H,8-16H2,1-2H3/t19-,20?,21?,22-,23-/m1/s1
InChIKeySKPYXSFULBZORD-FQUXPLTJSA-N
MW356.55 g/mol
LogP4.22
Rot. Bonds6

About (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

(3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 100909093) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID100909093
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name(3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESCC(C)OC1CCC(N[C@@H]2CC[C@@H]3CN(Cc4ccccc4)C[C@H]32)CC1
InChIInChI=1S/C23H36N2O/c1-17(2)26-21-11-9-20(10-12-21)24-23-13-8-19-15-25(16-22(19)23)14-18-6-4-3-5-7-18/h3-7,17,19-24H,8-16H2,1-2H3/t19-,20?,21?,22-,23-/m1/s1
InChIKeySKPYXSFULBZORD-FQUXPLTJSA-N
XLogP4.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine with MolForge

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Related Compounds

2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
(3aR,4S,6aR)-2-benzyl-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 98877631
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
CID 46213873
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142
3-[[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]methyl]pentan-1-ol
CID 110021957
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110021873
(2S)-N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(3-benzoylphenyl)propanamide
CID 46213430
N-[2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]ethyl]acetamide
CID 99579246
2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol
CID 110022007
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 100909093) is (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is CC(C)OC1CCC(N[C@@H]2CC[C@@H]3CN(Cc4ccccc4)C[C@H]32)CC1.
What is the InChIKey of (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is SKPYXSFULBZORD-FQUXPLTJSA-N. The full InChI is InChI=1S/C23H36N2O/c1-17(2)26-21-11-9-20(10-12-21)24-23-13-8-19-15-25(16-22(19)23)14-18-6-4-3-5-7-18/h3-7,17,19-24H,8-16H2,1-2H3/t19-,20?,21?,22-,23-/m1/s1.
What are the key properties of (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
(3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 356.55 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 100909093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).