3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride

C30H35ClN4O — CID 135929393

About 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride

3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride (PubChem CID 135929393) has the molecular formula C30H35ClN4O and a molecular weight of 503.09 g/mol. Its IUPAC name is 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride.

Molecular Properties

• Compound Name: 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
• PubChem CID: 135929393
• Molecular Formula: C30H35ClN4O
• Molecular Weight: 503.09 g/mol
• Exact Mass: 502.25
• IUPAC Name: 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
• SMILES: CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC1=NCCc2c1[nH]c1ccc(OC)cc21.Cl
• InChI: InChI=1S/C30H34N4O.ClH/c1-3-18-17-34-13-11-23-21-6-4-5-7-25(21)33-30(23)28(34)15-19(18)14-27-29-22(10-12-31-27)24-16-20(35-2)8-9-26(24)32-29;/h4-9,16,18-19,28,32-33H,3,10-15,17H2,1-2H3;1H
• InChIKey: XFIAEUAXOTVIPI-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 56.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.09
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?

The IUPAC name of 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride (CID 135929393) is 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride.

What is the SMILES notation for 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?

The canonical SMILES for 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride is CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC1=NCCc2c1[nH]c1ccc(OC)cc21.Cl.

What is the InChIKey of 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?

The InChIKey is XFIAEUAXOTVIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O.ClH/c1-3-18-17-34-13-11-23-21-6-4-5-7-25(21)33-30(23)28(34)15-19(18)14-27-29-22(10-12-31-27)24-16-20(35-2)8-9-26(24)32-29;/h4-9,16,18-19,28,32-33H,3,10-15,17H2,1-2H3;1H.

What are the key properties of 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?

3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride has a molecular weight of 503.09 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride is sourced from PubChem (CID 135929393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).