(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

C29H38N2O4 — CID 11202407

IUPAC(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
SMILESCC[C@@H]1CN2CCc3c(OC)ccc(OC)c3[C@@H]2C[C@H]1CC1=NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C29H38N2O4/c1-6-18-17-31-12-10-21-25(32-2)7-8-26(33-3)29(21)24(31)14-20(18)13-23-22-16-28(35-5)27(34-4)15-19(22)9-11-30-23/h7-8,15-16,18,20,24H,6,9-14,17H2,1-5H3/t18-,20-,24+/m1/s1
InChIKeyGOQLCNKLMQJCSR-FPGHNAPASA-N
MW478.63 g/mol
LogP5.10
Rot. Bonds7

About (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

(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 (PubChem CID 11202407) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11202407
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name(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
SMILESCC[C@@H]1CN2CCc3c(OC)ccc(OC)c3[C@@H]2C[C@H]1CC1=NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C29H38N2O4/c1-6-18-17-31-12-10-21-25(32-2)7-8-26(33-3)29(21)24(31)14-20(18)13-23-22-16-28(35-5)27(34-4)15-19(22)9-11-30-23/h7-8,15-16,18,20,24H,6,9-14,17H2,1-5H3/t18-,20-,24+/m1/s1
InChIKeyGOQLCNKLMQJCSR-FPGHNAPASA-N
XLogP5.10
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 51136600
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-[(4-methoxyphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 51136626
(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
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 51136610
3-ethyl-2-(isoquinolin-1-ylmethyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 122204278
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride
CID 70505599
1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
CID 71321713
[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
CID 53297789
1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 91664959

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CN2CCc3c(OC)ccc(OC)c3[C@@H]2C[C@H]1CC1=NCCc2cc(OC)c(OC)cc21.
What is the InChIKey of (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?
The InChIKey is GOQLCNKLMQJCSR-FPGHNAPASA-N. The full InChI is InChI=1S/C29H38N2O4/c1-6-18-17-31-12-10-21-25(32-2)7-8-26(33-3)29(21)24(31)14-20(18)13-23-22-16-28(35-5)27(34-4)15-19(22)9-11-30-23/h7-8,15-16,18,20,24H,6,9-14,17H2,1-5H3/t18-,20-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.63 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11202407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).