1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol

C29H41N3O — CID 100705836

IUPAC1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccccc2CN[C@@H]2CCCC[C@H]3CN(Cc4ccccc4)C[C@@H]32)CC1
InChIInChI=1S/C29H41N3O/c33-27-14-16-31(17-15-27)20-25-11-5-4-10-24(25)18-30-29-13-7-6-12-26-21-32(22-28(26)29)19-23-8-2-1-3-9-23/h1-5,8-11,26-30,33H,6-7,12-22H2/t26-,28-,29+/m0/s1
InChIKeyBOLHZOHEUOVICL-PIZZNKLWSA-N
MW447.67 g/mol
LogP4.42
Rot. Bonds7

About 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol

1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol (PubChem CID 100705836) has the molecular formula C29H41N3O and a molecular weight of 447.67 g/mol. Its IUPAC name is 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol
PubChem CID100705836
Molecular FormulaC29H41N3O
Molecular Weight447.67 g/mol
Exact Mass447.32
IUPAC Name1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccccc2CN[C@@H]2CCCC[C@H]3CN(Cc4ccccc4)C[C@@H]32)CC1
InChIInChI=1S/C29H41N3O/c33-27-14-16-31(17-15-27)20-25-11-5-4-10-24(25)18-30-29-13-7-6-12-26-21-32(22-28(26)29)19-23-8-2-1-3-9-23/h1-5,8-11,26-30,33H,6-7,12-22H2/t26-,28-,29+/m0/s1
InChIKeyBOLHZOHEUOVICL-PIZZNKLWSA-N
XLogP4.42
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol
CID 100903162
(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129374163
2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol
CID 166298244
(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129446459
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,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
3-[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]-N-methyl-N-phenylpropanamide
CID 75452590
(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
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
1-[[2-[[(3-ethylcyclopentyl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 111778147
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol (CID 100705836) is 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol is OC1CCN(Cc2ccccc2CN[C@@H]2CCCC[C@H]3CN(Cc4ccccc4)C[C@@H]32)CC1.
What is the InChIKey of 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol?
The InChIKey is BOLHZOHEUOVICL-PIZZNKLWSA-N. The full InChI is InChI=1S/C29H41N3O/c33-27-14-16-31(17-15-27)20-25-11-5-4-10-24(25)18-30-29-13-7-6-12-26-21-32(22-28(26)29)19-23-8-2-1-3-9-23/h1-5,8-11,26-30,33H,6-7,12-22H2/t26-,28-,29+/m0/s1.
What are the key properties of 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol?
1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol has a molecular weight of 447.67 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 100705836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).