[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone

C21H31NO3 — CID 11875760

IUPAC[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C21H31NO3/c1-2-3-6-15-25-19-10-8-17(9-11-19)20(23)22-14-13-21(24)12-5-4-7-18(21)16-22/h8-11,18,24H,2-7,12-16H2,1H3/t18-,21-/m0/s1
InChIKeyPHXAHNHFSUYNBQ-RXVVDRJESA-N
MW345.48 g/mol
LogP4.02
Rot. Bonds6

About [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone

[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone (PubChem CID 11875760) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone
PubChem CID11875760
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C21H31NO3/c1-2-3-6-15-25-19-10-8-17(9-11-19)20(23)22-14-13-21(24)12-5-4-7-18(21)16-22/h8-11,18,24H,2-7,12-16H2,1H3/t18-,21-/m0/s1
InChIKeyPHXAHNHFSUYNBQ-RXVVDRJESA-N
XLogP4.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
(3-hydroxypiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 110878335
[3-(methylamino)piperidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119492407
4-hydroxy-1-(4-pentoxybenzoyl)piperidine-4-carboxylic acid
CID 119251411
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-nitrophenyl)methanone
CID 3624321
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63395660
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 120814614
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone?
The IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone (CID 11875760) is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone is CCCCCOc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1.
What is the InChIKey of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone?
The InChIKey is PHXAHNHFSUYNBQ-RXVVDRJESA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-3-6-15-25-19-10-8-17(9-11-19)20(23)22-14-13-21(24)12-5-4-7-18(21)16-22/h8-11,18,24H,2-7,12-16H2,1H3/t18-,21-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone?
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone has a molecular weight of 345.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone is sourced from PubChem (CID 11875760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).