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

C23H28N2O2 — CID 119073709

IUPAC(4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C23H28N2O2/c26-22(25-16-15-23(27)14-8-7-13-20(23)17-25)24-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-21,27H,7-8,13-17H2,(H,24,26)/t20-,23-/m0/s1
InChIKeyDNGFRIHAMBKODI-REWPJTCUSA-N
MW364.49 g/mol
LogP4.11
Rot. Bonds3

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

(4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 119073709) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID119073709
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C23H28N2O2/c26-22(25-16-15-23(27)14-8-7-13-20(23)17-25)24-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-21,27H,7-8,13-17H2,(H,24,26)/t20-,23-/m0/s1
InChIKeyDNGFRIHAMBKODI-REWPJTCUSA-N
XLogP4.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid
CID 81116269
(2S)-2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 81115363
(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 124875603
(3R)-1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 124875602
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 11862558
(4S,5R)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
CID 96544219
(4R,5S)-4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]-1-methyl-5-phenylpyrrolidin-2-one
CID 96544216
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
(4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 124881963
4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 119073709) is (4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)N1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of (4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is DNGFRIHAMBKODI-REWPJTCUSA-N. The full InChI is InChI=1S/C23H28N2O2/c26-22(25-16-15-23(27)14-8-7-13-20(23)17-25)24-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-21,27H,7-8,13-17H2,(H,24,26)/t20-,23-/m0/s1.
What are the key properties of (4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 119073709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).