(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline

C21H33NO — CID 22824824

IUPAC(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESCCCCCN1CC[C@@]2(c3cccc(OC)c3)CCCC[C@@H]2C1
InChIInChI=1S/C21H33NO/c1-3-4-7-14-22-15-13-21(12-6-5-9-19(21)17-22)18-10-8-11-20(16-18)23-2/h8,10-11,16,19H,3-7,9,12-15,17H2,1-2H3/t19-,21-/m1/s1
InChIKeyAECPSKLSKFFWKA-TZIWHRDSSA-N
MW315.50 g/mol
LogP5.02
Rot. Bonds6

About (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline

(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 22824824) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
PubChem CID22824824
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESCCCCCN1CC[C@@]2(c3cccc(OC)c3)CCCC[C@@H]2C1
InChIInChI=1S/C21H33NO/c1-3-4-7-14-22-15-13-21(12-6-5-9-19(21)17-22)18-10-8-11-20(16-18)23-2/h8,10-11,16,19H,3-7,9,12-15,17H2,1-2H3/t19-,21-/m1/s1
InChIKeyAECPSKLSKFFWKA-TZIWHRDSSA-N
XLogP5.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline with MolForge

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Related Compounds

(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 10827156
N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine
CID 173255560
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine
CID 21330681
4a-(3-methoxyphenyl)-2-octyl-1,2,3,4,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium bromide
CID 20534400
(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754625
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
6-butyl-N,N-diethyl-8a-(3-methoxyphenyl)-3-methyl-2,3,3a,4,4a,5,7,8-octahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 70106584
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (CID 22824824) is (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is CCCCCN1CC[C@@]2(c3cccc(OC)c3)CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is AECPSKLSKFFWKA-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H33NO/c1-3-4-7-14-22-15-13-21(12-6-5-9-19(21)17-22)18-10-8-11-20(16-18)23-2/h8,10-11,16,19H,3-7,9,12-15,17H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 315.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 22824824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).