(4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole

C23H30N2O — CID 155139374

IUPAC(4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
SMILESCC1(C)c2oncc2C[C@]2(C)C[C@@H](N3CCc4ccccc4C3)CC[C@@H]12
InChIInChI=1S/C23H30N2O/c1-22(2)20-9-8-19(13-23(20,3)12-18-14-24-26-21(18)22)25-11-10-16-6-4-5-7-17(16)15-25/h4-7,14,19-20H,8-13,15H2,1-3H3/t19-,20-,23+/m0/s1
InChIKeyWQKXOPBXOGWQEH-SXWKCWPCSA-N
MW350.51 g/mol
LogP4.74
Rot. Bonds1

About (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole

(4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole (PubChem CID 155139374) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole.

Molecular Properties

Compound Name(4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
PubChem CID155139374
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
SMILESCC1(C)c2oncc2C[C@]2(C)C[C@@H](N3CCc4ccccc4C3)CC[C@@H]12
InChIInChI=1S/C23H30N2O/c1-22(2)20-9-8-19(13-23(20,3)12-18-14-24-26-21(18)22)25-11-10-16-6-4-5-7-17(16)15-25/h4-7,14,19-20H,8-13,15H2,1-3H3/t19-,20-,23+/m0/s1
InChIKeyWQKXOPBXOGWQEH-SXWKCWPCSA-N
XLogP4.74
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
The IUPAC name of (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole (CID 155139374) is (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole.
What is the SMILES notation for (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
The canonical SMILES for (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole is CC1(C)c2oncc2C[C@]2(C)C[C@@H](N3CCc4ccccc4C3)CC[C@@H]12.
What is the InChIKey of (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
The InChIKey is WQKXOPBXOGWQEH-SXWKCWPCSA-N. The full InChI is InChI=1S/C23H30N2O/c1-22(2)20-9-8-19(13-23(20,3)12-18-14-24-26-21(18)22)25-11-10-16-6-4-5-7-17(16)15-25/h4-7,14,19-20H,8-13,15H2,1-3H3/t19-,20-,23+/m0/s1.
What are the key properties of (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole?
(4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole has a molecular weight of 350.51 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole is sourced from PubChem (CID 155139374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).