[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone

C20H23N3O — CID 118781040

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone
SMILESO=C(c1cccc(-c2cncnc2)c1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H23N3O/c24-20(23-9-8-15-4-1-2-5-18(15)13-23)17-7-3-6-16(10-17)19-11-21-14-22-12-19/h3,6-7,10-12,14-15,18H,1-2,4-5,8-9,13H2/t15-,18-/m0/s1
InChIKeyHEHNZECQSNYLJC-YJBOKZPZSA-N
MW321.42 g/mol
LogP3.80
Rot. Bonds2

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone (PubChem CID 118781040) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone
PubChem CID118781040
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone
SMILESO=C(c1cccc(-c2cncnc2)c1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H23N3O/c24-20(23-9-8-15-4-1-2-5-18(15)13-23)17-7-3-6-16(10-17)19-11-21-14-22-12-19/h3,6-7,10-12,14-15,18H,1-2,4-5,8-9,13H2/t15-,18-/m0/s1
InChIKeyHEHNZECQSNYLJC-YJBOKZPZSA-N
XLogP3.80
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone with MolForge

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Related Compounds

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-(1-methylpyrazol-4-yl)phenyl]methanone
CID 119072767
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 25355501
[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
CID 9225541
ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
CID 9225746
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 9295928
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
CID 119788128
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide
CID 8732814
(3-hydroxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110868609

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone (CID 118781040) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone is O=C(c1cccc(-c2cncnc2)c1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone?
The InChIKey is HEHNZECQSNYLJC-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H23N3O/c24-20(23-9-8-15-4-1-2-5-18(15)13-23)17-7-3-6-16(10-17)19-11-21-14-22-12-19/h3,6-7,10-12,14-15,18H,1-2,4-5,8-9,13H2/t15-,18-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone has a molecular weight of 321.42 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone is sourced from PubChem (CID 118781040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).