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

C20H31N3O — CID 99858578

IUPAC(3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESc1ccc(CN2C[C@H]3CC[C@@H](NCCN4CCOCC4)[C@@H]3C2)cc1
InChIInChI=1S/C20H31N3O/c1-2-4-17(5-3-1)14-23-15-18-6-7-20(19(18)16-23)21-8-9-22-10-12-24-13-11-22/h1-5,18-21H,6-16H2/t18-,19-,20-/m1/s1
InChIKeyXLPNKMBUYSNUTG-VAMGGRTRSA-N
MW329.49 g/mol
LogP1.82
Rot. Bonds6

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

(3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 99858578) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID99858578
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESc1ccc(CN2C[C@H]3CC[C@@H](NCCN4CCOCC4)[C@@H]3C2)cc1
InChIInChI=1S/C20H31N3O/c1-2-4-17(5-3-1)14-23-15-18-6-7-20(19(18)16-23)21-8-9-22-10-12-24-13-11-22/h1-5,18-21H,6-16H2/t18-,19-,20-/m1/s1
InChIKeyXLPNKMBUYSNUTG-VAMGGRTRSA-N
XLogP1.82
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol
CID 100903162
(3aR,4R,6aR)-2-benzyl-N-(1,3-thiazol-5-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854119
(3aR,4S,6aR)-2-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 124734886
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
(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
(3aR,4S,6aR)-2-benzyl-N-[(2-ethylpyrazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99854124
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(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
N-(2-morpholin-4-ylethyl)-2-phenylcyclohexan-1-amine
CID 43764210

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of (3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 99858578) is (3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for (3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is c1ccc(CN2C[C@H]3CC[C@@H](NCCN4CCOCC4)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is XLPNKMBUYSNUTG-VAMGGRTRSA-N. The full InChI is InChI=1S/C20H31N3O/c1-2-4-17(5-3-1)14-23-15-18-6-7-20(19(18)16-23)21-8-9-22-10-12-24-13-11-22/h1-5,18-21H,6-16H2/t18-,19-,20-/m1/s1.
What are the key properties of (3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
(3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 329.49 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 99858578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).