3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol

C19H29NO3 — CID 91437194

IUPAC3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
SMILESC=C1C2=C(C=C(O)C1O)CCN1CC(C)(CC(C)C)C(O)CC21
InChIInChI=1S/C19H29NO3/c1-11(2)9-19(4)10-20-6-5-13-7-15(21)18(23)12(3)17(13)14(20)8-16(19)22/h7,11,14,16,18,21-23H,3,5-6,8-10H2,1-2,4H3
InChIKeyJDCZNEJUOPORKN-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.55
Rot. Bonds2

About 3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol

3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol (PubChem CID 91437194) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol.

Molecular Properties

Compound Name3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
PubChem CID91437194
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
SMILESC=C1C2=C(C=C(O)C1O)CCN1CC(C)(CC(C)C)C(O)CC21
InChIInChI=1S/C19H29NO3/c1-11(2)9-19(4)10-20-6-5-13-7-15(21)18(23)12(3)17(13)14(20)8-16(19)22/h7,11,14,16,18,21-23H,3,5-6,8-10H2,1-2,4H3
InChIKeyJDCZNEJUOPORKN-UHFFFAOYSA-N
XLogP2.55
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
CID 68947286
2,5,6,8,10,11,13,13a-octahydro-1H-isoquinolino[2,1-b]isoquinoline-2,3,9,10-tetrol
CID 70870629
(2S,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,10,11,11b-octahydro-1H-benzo[a]quinolizin-2-ol
CID 71063244
(1R,5R,8Z,10Z,13R,14S)-4-methyl-7-methylidene-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-8,10,15-triene-10,14-diol
CID 89887596
11-Methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol
CID 91302863
(2R)-2-[(1S)-1-hydroxyprop-2-enyl]-11,15-dimethyl-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8-trien-5-ol
CID 126708306
18-Methyl-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2,6-diene-3,4,14-triol
CID 163807917
(3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol
CID 175958587
(3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol
CID 175958590
(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol
CID 68947287

Frequently Asked Questions

What is the IUPAC name of 3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol?
The IUPAC name of 3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol (CID 91437194) is 3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol.
What is the SMILES notation for 3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol?
The canonical SMILES for 3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol is C=C1C2=C(C=C(O)C1O)CCN1CC(C)(CC(C)C)C(O)CC21.
What is the InChIKey of 3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol?
The InChIKey is JDCZNEJUOPORKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-11(2)9-19(4)10-20-6-5-13-7-15(21)18(23)12(3)17(13)14(20)8-16(19)22/h7,11,14,16,18,21-23H,3,5-6,8-10H2,1-2,4H3.
What are the key properties of 3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol?
3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol has a molecular weight of 319.45 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-11-methylidene-3-(2-methylpropyl)-2,4,6,7,10,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol is sourced from PubChem (CID 91437194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).