(11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine

C27H34N2O2 — CID 3246465

IUPAC(11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
SMILESCCC1=C(C[C@H]2NCCc3ccccc32)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C1
InChIInChI=1S/C27H34N2O2/c1-4-18-17-29-12-10-20-15-26(30-2)27(31-3)16-23(20)25(29)14-21(18)13-24-22-8-6-5-7-19(22)9-11-28-24/h5-8,15-16,24-25,28H,4,9-14,17H2,1-3H3/t24-,25-/m1/s1
InChIKeyHDIJLRXRAJUXQB-JWQCQUIFSA-N
MW418.58 g/mol
LogP4.99
Rot. Bonds5

About (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine

(11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine (PubChem CID 3246465) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name(11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
PubChem CID3246465
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name(11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
SMILESCCC1=C(C[C@H]2NCCc3ccccc32)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C1
InChIInChI=1S/C27H34N2O2/c1-4-18-17-29-12-10-20-15-26(30-2)27(31-3)16-23(20)25(29)14-21(18)13-24-22-8-6-5-7-19(22)9-11-28-24/h5-8,15-16,24-25,28H,4,9-14,17H2,1-3H3/t24-,25-/m1/s1
InChIKeyHDIJLRXRAJUXQB-JWQCQUIFSA-N
XLogP4.99
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine with MolForge

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Related Compounds

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CID 10219
Emetine Hydrochloride
CID 6603320
(-)-Tetrahydropalmatine
CID 72301
Tetrabenazine
CID 6018
(+-)-Tetrahydroberberine
CID 34458
Cephaeline
CID 442195
Valbenazine
CID 24795069
Atracurium
CID 47319
Drotaverine
CID 1712095
Laudanosine
CID 73397
Reticuline
CID 439653
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 27694

Frequently Asked Questions

What is the IUPAC name of (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine?
The IUPAC name of (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine (CID 3246465) is (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine?
The canonical SMILES for (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine is CCC1=C(C[C@H]2NCCc3ccccc32)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C1.
What is the InChIKey of (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine?
The InChIKey is HDIJLRXRAJUXQB-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-4-18-17-29-12-10-20-15-26(30-2)27(31-3)16-23(20)25(29)14-21(18)13-24-22-8-6-5-7-19(22)9-11-28-24/h5-8,15-16,24-25,28H,4,9-14,17H2,1-3H3/t24-,25-/m1/s1.
What are the key properties of (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine?
(11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine has a molecular weight of 418.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-3-ethyl-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 3246465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).