(1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole

C14H20N2O — CID 928825

IUPAC(1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole
SMILESCOc1ccc2c(c1)N(C)[C@H]1[C@@H]2CCN[C@@H]1C
InChIInChI=1S/C14H20N2O/c1-9-14-12(6-7-15-9)11-5-4-10(17-3)8-13(11)16(14)2/h4-5,8-9,12,14-15H,6-7H2,1-3H3/t9-,12-,14-/m1/s1
InChIKeyAJIJUGAQRBRAJB-GAJTVXKRSA-N
MW232.33 g/mol
LogP1.98
Rot. Bonds1

About (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole

(1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole (PubChem CID 928825) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole
PubChem CID928825
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole
SMILESCOc1ccc2c(c1)N(C)[C@H]1[C@@H]2CCN[C@@H]1C
InChIInChI=1S/C14H20N2O/c1-9-14-12(6-7-15-9)11-5-4-10(17-3)8-13(11)16(14)2/h4-5,8-9,12,14-15H,6-7H2,1-3H3/t9-,12-,14-/m1/s1
InChIKeyAJIJUGAQRBRAJB-GAJTVXKRSA-N
XLogP1.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole?
The IUPAC name of (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole (CID 928825) is (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole is COc1ccc2c(c1)N(C)[C@H]1[C@@H]2CCN[C@@H]1C.
What is the InChIKey of (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole?
The InChIKey is AJIJUGAQRBRAJB-GAJTVXKRSA-N. The full InChI is InChI=1S/C14H20N2O/c1-9-14-12(6-7-15-9)11-5-4-10(17-3)8-13(11)16(14)2/h4-5,8-9,12,14-15H,6-7H2,1-3H3/t9-,12-,14-/m1/s1.
What are the key properties of (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole?
(1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole has a molecular weight of 232.33 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,9aS)-7-methoxy-1,9-dimethyl-1,2,3,4,4a,9a-hexahydropyrido[3,4-b]indole is sourced from PubChem (CID 928825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).