(4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol

C18H23NO — CID 101431790

IUPAC(4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol
SMILESCN1CC[C@@]2(O)[C@H](CC[C@H]3c4ccccc4C=C[C@H]32)C1
InChIInChI=1S/C18H23NO/c1-19-11-10-18(20)14(12-19)7-8-16-15-5-3-2-4-13(15)6-9-17(16)18/h2-6,9,14,16-17,20H,7-8,10-12H2,1H3/t14-,16+,17-,18-/m1/s1
InChIKeyIORGNNUYYUWWQD-BZZMCLGOSA-N
MW269.39 g/mol
LogP2.89
Rot. Bonds

About (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol

(4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol (PubChem CID 101431790) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol
PubChem CID101431790
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol
SMILESCN1CC[C@@]2(O)[C@H](CC[C@H]3c4ccccc4C=C[C@H]32)C1
InChIInChI=1S/C18H23NO/c1-19-11-10-18(20)14(12-19)7-8-16-15-5-3-2-4-13(15)6-9-17(16)18/h2-6,9,14,16-17,20H,7-8,10-12H2,1H3/t14-,16+,17-,18-/m1/s1
InChIKeyIORGNNUYYUWWQD-BZZMCLGOSA-N
XLogP2.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol?
The IUPAC name of (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol (CID 101431790) is (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol.
What is the SMILES notation for (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol?
The canonical SMILES for (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol is CN1CC[C@@]2(O)[C@H](CC[C@H]3c4ccccc4C=C[C@H]32)C1.
What is the InChIKey of (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol?
The InChIKey is IORGNNUYYUWWQD-BZZMCLGOSA-N. The full InChI is InChI=1S/C18H23NO/c1-19-11-10-18(20)14(12-19)7-8-16-15-5-3-2-4-13(15)6-9-17(16)18/h2-6,9,14,16-17,20H,7-8,10-12H2,1H3/t14-,16+,17-,18-/m1/s1.
What are the key properties of (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol?
(4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol has a molecular weight of 269.39 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10bR,12aR)-2-methyl-1,3,4,4b,10b,11,12,12a-octahydronaphtho[2,1-f]isoquinolin-4a-ol is sourced from PubChem (CID 101431790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).