(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C36H41N3O3 — CID 135489253

IUPAC(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIInChI=1S/C36H41N3O3/c1-4-24-21-39-15-13-25-18-34(40-2)35(41-3)20-29(25)33(39)17-26(24)16-32-36-28(12-14-37-32)30-19-27(10-11-31(30)38-36)42-22-23-8-6-5-7-9-23/h5-11,18-20,24,26,33,38H,4,12-17,21-22H2,1-3H3/t24-,26-,33-/m0/s1
InChIKeyGSNIRLNWFYLXHY-CWAYLNQUSA-N
MW563.74 g/mol
LogP7.14
Rot. Bonds8

About (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 135489253) has the molecular formula C36H41N3O3 and a molecular weight of 563.74 g/mol. Its IUPAC name is (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID135489253
Molecular FormulaC36H41N3O3
Molecular Weight563.74 g/mol
Exact Mass563.31
IUPAC Name(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIInChI=1S/C36H41N3O3/c1-4-24-21-39-15-13-25-18-34(40-2)35(41-3)20-29(25)33(39)17-26(24)16-32-36-28(12-14-37-32)30-19-27(10-11-31(30)38-36)42-22-23-8-6-5-7-9-23/h5-11,18-20,24,26,33,38H,4,12-17,21-22H2,1-3H3/t24-,26-,33-/m0/s1
InChIKeyGSNIRLNWFYLXHY-CWAYLNQUSA-N
XLogP7.14
TPSA59.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine with MolForge

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Related Compounds

(2R,3S,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 12069840
3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 122204278
6-ethyl-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978765
benzyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71079843
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
CID 45481460
(2S,3S,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-8,11-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 11202407
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 54239094
20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
CID 134150128
3-butyl-9-phenylmethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 90907704
6,18-dimethoxy-19-phenylmethoxy-12-(1H-pyrrol-2-yl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978629
3,9-dimethoxy-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14011128
6,19-dimethoxy-18-[[4-(trifluoromethyl)phenyl]methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978869

Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 135489253) is (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21.
What is the InChIKey of (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is GSNIRLNWFYLXHY-CWAYLNQUSA-N. The full InChI is InChI=1S/C36H41N3O3/c1-4-24-21-39-15-13-25-18-34(40-2)35(41-3)20-29(25)33(39)17-26(24)16-32-36-28(12-14-37-32)30-19-27(10-11-31(30)38-36)42-22-23-8-6-5-7-9-23/h5-11,18-20,24,26,33,38H,4,12-17,21-22H2,1-3H3/t24-,26-,33-/m0/s1.
What are the key properties of (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 563.74 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(6-phenylmethoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 135489253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).