(4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C21H25N3O3 — CID 91835309

IUPAC(4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(Oc2cccnc2)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C21H25N3O3/c25-20(24-13-11-21(26)10-2-1-4-16(21)15-24)23-17-6-8-18(9-7-17)27-19-5-3-12-22-14-19/h3,5-9,12,14,16,26H,1-2,4,10-11,13,15H2,(H,23,25)/t16-,21-/m0/s1
InChIKeyARAKIUZSROWEKS-KKSFZXQISA-N
MW367.45 g/mol
LogP4.03
Rot. Bonds3

About (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

(4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 91835309) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID91835309
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(Oc2cccnc2)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C21H25N3O3/c25-20(24-13-11-21(26)10-2-1-4-16(21)15-24)23-17-6-8-18(9-7-17)27-19-5-3-12-22-14-19/h3,5-9,12,14,16,26H,1-2,4,10-11,13,15H2,(H,23,25)/t16-,21-/m0/s1
InChIKeyARAKIUZSROWEKS-KKSFZXQISA-N
XLogP4.03
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-cyclopentyl-4-hydroxy-N-(4-phenoxyphenyl)piperidine-1-carboxamide
CID 23071843
4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
3-[(2S)-2-methylpiperidin-1-yl]-N-(4-pyridin-3-yloxyphenyl)azetidine-1-carboxamide
CID 97434495
4-cyclohexyl-4-hydroxy-N-(3-phenoxyphenyl)piperidine-1-carboxamide
CID 23071773
N-(4-pyridin-3-yloxyphenyl)cyclopentanecarboxamide
CID 154837757
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-chloro-3-pyridinyl)methanone
CID 81232865
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-3-pyridinyl)methanone
CID 81256985
N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 86800063
N-(4-pyridin-3-yloxyphenyl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide
CID 74251036
(4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 155322982
4-cyclopropyl-4-hydroxy-N-(3-phenoxyphenyl)piperidine-1-carboxamide
CID 23071756
4-cyclopentyl-4-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 23071820

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 91835309) is (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is O=C(Nc1ccc(Oc2cccnc2)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is ARAKIUZSROWEKS-KKSFZXQISA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(24-13-11-21(26)10-2-1-4-16(21)15-24)23-17-6-8-18(9-7-17)27-19-5-3-12-22-14-19/h3,5-9,12,14,16,26H,1-2,4,10-11,13,15H2,(H,23,25)/t16-,21-/m0/s1.
What are the key properties of (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 91835309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).