(4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H23N3O — CID 77093158

IUPAC(4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCn1cncc1CN1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C14H23N3O/c1-16-11-15-8-13(16)10-17-7-6-14(18)5-3-2-4-12(14)9-17/h8,11-12,18H,2-7,9-10H2,1H3/t12-,14-/m0/s1
InChIKeyNLURYELDSMFVJG-JSGCOSHPSA-N
MW249.36 g/mol
LogP1.55
Rot. Bonds2

About (4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 77093158) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID77093158
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCn1cncc1CN1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C14H23N3O/c1-16-11-15-8-13(16)10-17-7-6-14(18)5-3-2-4-12(14)9-17/h8,11-12,18H,2-7,9-10H2,1H3/t12-,14-/m0/s1
InChIKeyNLURYELDSMFVJG-JSGCOSHPSA-N
XLogP1.55
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 77093158) is (4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cn1cncc1CN1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of (4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is NLURYELDSMFVJG-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H23N3O/c1-16-11-15-8-13(16)10-17-7-6-14(18)5-3-2-4-12(14)9-17/h8,11-12,18H,2-7,9-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of (4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 249.36 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-[(3-methylimidazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 77093158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).