[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone

C22H29ClN2O2 — CID 9296520

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)CC1
InChIInChI=1S/C22H29ClN2O2/c23-20-7-5-17(6-8-20)21(26)24-12-10-18(11-13-24)22(27)25-14-9-16-3-1-2-4-19(16)15-25/h5-8,16,18-19H,1-4,9-15H2/t16-,19-/m0/s1
InChIKeyOKFOZWFRFMZOJI-LPHOPBHVSA-N
MW388.94 g/mol
LogP4.23
Rot. Bonds2

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone (PubChem CID 9296520) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone
PubChem CID9296520
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)CC1
InChIInChI=1S/C22H29ClN2O2/c23-20-7-5-17(6-8-20)21(26)24-12-10-18(11-13-24)22(27)25-14-9-16-3-1-2-4-19(16)15-25/h5-8,16,18-19H,1-4,9-15H2/t16-,19-/m0/s1
InChIKeyOKFOZWFRFMZOJI-LPHOPBHVSA-N
XLogP4.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 9117851
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 8732831
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 40880014
ethyl 1-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 17119264
1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
CID 121146440
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone
CID 119410324
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
(1-benzoylpiperidin-4-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 136528149
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone
CID 120658106
[1-(4-chlorobenzoyl)piperidin-4-yl]azanium
CID 7183143

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone (CID 9296520) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)CC1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone?
The InChIKey is OKFOZWFRFMZOJI-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c23-20-7-5-17(6-8-20)21(26)24-12-10-18(11-13-24)22(27)25-14-9-16-3-1-2-4-19(16)15-25/h5-8,16,18-19H,1-4,9-15H2/t16-,19-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone has a molecular weight of 388.94 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 9296520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).