[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride

C24H28ClN3O3 — CID 67898994

IUPAC[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride
SMILESCO[C@]12C[C@@H](COC(=O)c3cccnc3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13.Cl
InChIInChI=1S/C24H27N3O3.ClH/c1-26-14-18-10-21-24(29-3,19-7-4-8-20(26)22(18)19)11-16(13-27(21)2)15-30-23(28)17-6-5-9-25-12-17;/h4-9,12,14,16,21H,10-11,13,15H2,1-3H3;1H/t16-,21-,24+;/m1./s1
InChIKeyAVSNWTVGOOZURC-PTMFYGODSA-N
MW441.96 g/mol
LogP3.57
Rot. Bonds4

About [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride

[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride (PubChem CID 67898994) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride
PubChem CID67898994
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride
SMILESCO[C@]12C[C@@H](COC(=O)c3cccnc3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13.Cl
InChIInChI=1S/C24H27N3O3.ClH/c1-26-14-18-10-21-24(29-3,19-7-4-8-20(26)22(18)19)11-16(13-27(21)2)15-30-23(28)17-6-5-9-25-12-17;/h4-9,12,14,16,21H,10-11,13,15H2,1-3H3;1H/t16-,21-,24+;/m1./s1
InChIKeyAVSNWTVGOOZURC-PTMFYGODSA-N
XLogP3.57
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride?
The IUPAC name of [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride (CID 67898994) is [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride is CO[C@]12C[C@@H](COC(=O)c3cccnc3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13.Cl.
What is the InChIKey of [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride?
The InChIKey is AVSNWTVGOOZURC-PTMFYGODSA-N. The full InChI is InChI=1S/C24H27N3O3.ClH/c1-26-14-18-10-21-24(29-3,19-7-4-8-20(26)22(18)19)11-16(13-27(21)2)15-30-23(28)17-6-5-9-25-12-17;/h4-9,12,14,16,21H,10-11,13,15H2,1-3H3;1H/t16-,21-,24+;/m1./s1.
What are the key properties of [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride?
[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 67898994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).