(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C25H36N2O3 — CID 168764264

IUPAC(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILES[C-]#[N+]CC1(COc2cc3c(cc2OC)[C@H]2C[C@@H](O)[C@H](CC(C)(C)C)CN2CC3)CC1
InChIInChI=1S/C25H36N2O3/c1-24(2,3)13-18-14-27-9-6-17-10-23(30-16-25(7-8-25)15-26-4)22(29-5)11-19(17)20(27)12-21(18)28/h10-11,18,20-21,28H,6-9,12-16H2,1-3,5H3/t18-,20-,21-/m1/s1
InChIKeyWDDOXFYONKNDHB-HMXCVIKNSA-N
MW412.57 g/mol
LogP4.49
Rot. Bonds6

About (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 168764264) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID168764264
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILES[C-]#[N+]CC1(COc2cc3c(cc2OC)[C@H]2C[C@@H](O)[C@H](CC(C)(C)C)CN2CC3)CC1
InChIInChI=1S/C25H36N2O3/c1-24(2,3)13-18-14-27-9-6-17-10-23(30-16-25(7-8-25)15-26-4)22(29-5)11-19(17)20(27)12-21(18)28/h10-11,18,20-21,28H,6-9,12-16H2,1-3,5H3/t18-,20-,21-/m1/s1
InChIKeyWDDOXFYONKNDHB-HMXCVIKNSA-N
XLogP4.49
TPSA46.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(2-hydroxyethoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764259
3-(2,2-dimethylpropyl)-9-(3-fluoropropoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648714
3-(2,2-dimethylpropyl)-10-methoxy-9-(2-methylprop-2-enoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648655
3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648649
(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156596413
(2R,3R,11bR)-9-(3-chloro-3,3-difluoropropoxy)-3-(2,2-dimethylpropyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764269
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(1H-imidazol-2-ylmethoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764249
3-(2,2-dimethylpropyl)-10-methoxy-9-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648685
3-(2,2-dimethylpropyl)-9-(2-fluorocyclopentyl)oxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648666
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(2-fluorocyclopentyl)oxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764287
(2R,3R,11bR)-3-(4-iodo-2,2-dimethylbutyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 70667506
9-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-3-(2,2-dimethylpropyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648713

Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 168764264) is (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is [C-]#[N+]CC1(COc2cc3c(cc2OC)[C@H]2C[C@@H](O)[C@H](CC(C)(C)C)CN2CC3)CC1.
What is the InChIKey of (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is WDDOXFYONKNDHB-HMXCVIKNSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-24(2,3)13-18-14-27-9-6-17-10-23(30-16-25(7-8-25)15-26-4)22(29-5)11-19(17)20(27)12-21(18)28/h10-11,18,20-21,28H,6-9,12-16H2,1-3,5H3/t18-,20-,21-/m1/s1.
What are the key properties of (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 412.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-[[1-(isocyanomethyl)cyclopropyl]methoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 168764264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).