(2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

C31H38N4O2 — CID 163185643

IUPAC(2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
SMILESCC[C@H]1CN2CCc3c([nH]c4ccc(OC)cc34)[C@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(OC)cc21
InChIInChI=1S/C31H38N4O2/c1-4-18-17-35-12-10-23-25-16-21(37-3)6-8-27(25)34-31(23)29(35)14-19(18)13-28-30-22(9-11-32-28)24-15-20(36-2)5-7-26(24)33-30/h5-8,15-16,18-19,28-29,32-34H,4,9-14,17H2,1-3H3/t18-,19-,28+,29+/m0/s1
InChIKeyRPRJNENQRCTMRQ-PITNESRCSA-N
MW498.67 g/mol
LogP5.89
Rot. Bonds5

About (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

(2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine (PubChem CID 163185643) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine.

Molecular Properties

Compound Name(2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
PubChem CID163185643
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name(2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
SMILESCC[C@H]1CN2CCc3c([nH]c4ccc(OC)cc34)[C@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(OC)cc21
InChIInChI=1S/C31H38N4O2/c1-4-18-17-35-12-10-23-25-16-21(37-3)6-8-27(25)34-31(23)29(35)14-19(18)13-28-30-22(9-11-32-28)24-15-20(36-2)5-7-26(24)33-30/h5-8,15-16,18-19,28-29,32-34H,4,9-14,17H2,1-3H3/t18-,19-,28+,29+/m0/s1
InChIKeyRPRJNENQRCTMRQ-PITNESRCSA-N
XLogP5.89
TPSA65.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
The IUPAC name of (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine (CID 163185643) is (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine.
What is the SMILES notation for (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
The canonical SMILES for (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine is CC[C@H]1CN2CCc3c([nH]c4ccc(OC)cc34)[C@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(OC)cc21.
What is the InChIKey of (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
The InChIKey is RPRJNENQRCTMRQ-PITNESRCSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-4-18-17-35-12-10-23-25-16-21(37-3)6-8-27(25)34-31(23)29(35)14-19(18)13-28-30-22(9-11-32-28)24-15-20(36-2)5-7-26(24)33-30/h5-8,15-16,18-19,28-29,32-34H,4,9-14,17H2,1-3H3/t18-,19-,28+,29+/m0/s1.
What are the key properties of (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine?
(2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine has a molecular weight of 498.67 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,12bR)-3-ethyl-9-methoxy-2-[[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine is sourced from PubChem (CID 163185643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).