(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

C24H37N3O — CID 98877631

IUPAC(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
SMILESc1ccc(CN2C[C@@H]3CC[C@H](NC4CCN(C[C@@H]5CCOC5)CC4)[C@H]3C2)cc1
InChIInChI=1S/C24H37N3O/c1-2-4-19(5-3-1)14-27-16-21-6-7-24(23(21)17-27)25-22-8-11-26(12-9-22)15-20-10-13-28-18-20/h1-5,20-25H,6-18H2/t20-,21-,23-,24-/m0/s1
InChIKeyQDUABLWEOHMWCC-WMIMKTLMSA-N
MW383.58 g/mol
LogP2.99
Rot. Bonds6

About (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

(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 (PubChem CID 98877631) has the molecular formula C24H37N3O and a molecular weight of 383.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98877631
Molecular FormulaC24H37N3O
Molecular Weight383.58 g/mol
Exact Mass383.29
IUPAC Name(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
SMILESc1ccc(CN2C[C@@H]3CC[C@H](NC4CCN(C[C@@H]5CCOC5)CC4)[C@H]3C2)cc1
InChIInChI=1S/C24H37N3O/c1-2-4-19(5-3-1)14-27-16-21-6-7-24(23(21)17-27)25-22-8-11-26(12-9-22)15-20-10-13-28-18-20/h1-5,20-25H,6-18H2/t20-,21-,23-,24-/m0/s1
InChIKeyQDUABLWEOHMWCC-WMIMKTLMSA-N
XLogP2.99
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
(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
1-benzyl-N-(2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-amine
CID 61308788
1-benzyl-N-(2-morpholin-3-ylcyclopentyl)pyrrolidin-3-amine
CID 120914425
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142
1-benzyl-N-(2-methylcyclopropyl)piperidin-4-amine
CID 62396493
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
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
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc(CN2C[C@@H]3CC[C@H](NC4CCN(C[C@@H]5CCOC5)CC4)[C@H]3C2)cc1.
What is the InChIKey of (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?
The InChIKey is QDUABLWEOHMWCC-WMIMKTLMSA-N. The full InChI is InChI=1S/C24H37N3O/c1-2-4-19(5-3-1)14-27-16-21-6-7-24(23(21)17-27)25-22-8-11-26(12-9-22)15-20-10-13-28-18-20/h1-5,20-25H,6-18H2/t20-,21-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.58 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98877631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).