(4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C23H28N2O — CID 95284375

IUPAC(4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1Cc1ccccc1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C23H28N2O/c26-23(25-15-14-19-10-4-5-12-21(19)17-25)24-22-13-7-6-11-20(22)16-18-8-2-1-3-9-18/h1-3,6-9,11,13,19,21H,4-5,10,12,14-17H2,(H,24,26)/t19-,21-/m0/s1
InChIKeyMJXBEALCCAKSCJ-FPOVZHCZSA-N
MW348.49 g/mol
LogP5.32
Rot. Bonds3

About (4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

(4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 95284375) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID95284375
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1Cc1ccccc1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C23H28N2O/c26-23(25-15-14-19-10-4-5-12-21(19)17-25)24-22-13-7-6-11-20(22)16-18-8-2-1-3-9-18/h1-3,6-9,11,13,19,21H,4-5,10,12,14-17H2,(H,24,26)/t19-,21-/m0/s1
InChIKeyMJXBEALCCAKSCJ-FPOVZHCZSA-N
XLogP5.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2-benzylphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111113013
(3S)-N-(2-benzylphenyl)-3-(methoxymethyl)piperidine-1-carboxamide
CID 96541051
(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944761
N-(2-benzylphenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 51944792
N-(2-benzylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
CID 154859060
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
CID 50970257
2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795277
(2S)-N-(2-benzylphenyl)-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
CID 95786679
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
CID 159313344
N,N'-bis(2-benzylphenyl)oxamide
CID 2749119

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 95284375) is (4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccccc1Cc1ccccc1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of (4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MJXBEALCCAKSCJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H28N2O/c26-23(25-15-14-19-10-4-5-12-21(19)17-25)24-22-13-7-6-11-20(22)16-18-8-2-1-3-9-18/h1-3,6-9,11,13,19,21H,4-5,10,12,14-17H2,(H,24,26)/t19-,21-/m0/s1.
What are the key properties of (4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 95284375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).