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

C18H27NO3 — CID 91302863

IUPAC11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol
SMILESC=C1C2=C(C=C(O)C1O)CCN1CC(CC(C)C)C(O)CC21
InChIInChI=1S/C18H27NO3/c1-10(2)6-13-9-19-5-4-12-7-16(21)18(22)11(3)17(12)14(19)8-15(13)20/h7,10,13-15,18,20-22H,3-6,8-9H2,1-2H3
InChIKeyBTRZKPAJZIJBBE-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.16
Rot. Bonds2

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

11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol (PubChem CID 91302863) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol.

Molecular Properties

Compound Name11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol
PubChem CID91302863
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol
SMILESC=C1C2=C(C=C(O)C1O)CCN1CC(CC(C)C)C(O)CC21
InChIInChI=1S/C18H27NO3/c1-10(2)6-13-9-19-5-4-12-7-16(21)18(22)11(3)17(12)14(19)8-15(13)20/h7,10,13-15,18,20-22H,3-6,8-9H2,1-2H3
InChIKeyBTRZKPAJZIJBBE-UHFFFAOYSA-N
XLogP2.16
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol?
The IUPAC name of 11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol (CID 91302863) is 11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol.
What is the SMILES notation for 11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol?
The canonical SMILES for 11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol is C=C1C2=C(C=C(O)C1O)CCN1CC(CC(C)C)C(O)CC21.
What is the InChIKey of 11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol?
The InChIKey is BTRZKPAJZIJBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-10(2)6-13-9-19-5-4-12-7-16(21)18(22)11(3)17(12)14(19)8-15(13)20/h7,10,13-15,18,20-22H,3-6,8-9H2,1-2H3.
What are the key properties of 11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol?
11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol has a molecular weight of 305.42 g/mol, XLogP of 2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol is sourced from PubChem (CID 91302863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).