(2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane

C58H89N3O9 — CID 158924139

IUPAC(2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane
SMILESC.CC(C)CC1CN2CCc3cc(CO)c(CO)cc3C2CC1=O.CC(C)CC1CN2CCc3cc(CO)c(CO)cc3C2CC1O.CC(C)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3[C@H]2C[C@@H]1O
InChIInChI=1S/2C19H29NO3.C19H27NO3.CH4/c3*1-12(2)5-14-9-20-4-3-13-6-15(10-21)16(11-22)7-17(13)18(20)8-19(14)23;/h2*6-7,12,14,18-19,21-23H,3-5,8-11H2,1-2H3;6-7,12,14,18,21-22H,3-5,8-11H2,1-2H3;1H4/t14-,18-,19+;;;/m1.../s1
InChIKeyJIFGANQDSVTPMV-ODPCGSMKSA-N
MW972.36 g/mol
LogP6.84
Rot. Bonds12

About (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane

(2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane (PubChem CID 158924139) has the molecular formula C58H89N3O9 and a molecular weight of 972.36 g/mol. Its IUPAC name is (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane.

Molecular Properties

Compound Name(2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane
PubChem CID158924139
Molecular FormulaC58H89N3O9
Molecular Weight972.36 g/mol
Exact Mass971.66
IUPAC Name(2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane
SMILESC.CC(C)CC1CN2CCc3cc(CO)c(CO)cc3C2CC1=O.CC(C)CC1CN2CCc3cc(CO)c(CO)cc3C2CC1O.CC(C)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3[C@H]2C[C@@H]1O
InChIInChI=1S/2C19H29NO3.C19H27NO3.CH4/c3*1-12(2)5-14-9-20-4-3-13-6-15(10-21)16(11-22)7-17(13)18(20)8-19(14)23;/h2*6-7,12,14,18-19,21-23H,3-5,8-11H2,1-2H3;6-7,12,14,18,21-22H,3-5,8-11H2,1-2H3;1H4/t14-,18-,19+;;;/m1.../s1
InChIKeyJIFGANQDSVTPMV-ODPCGSMKSA-N
XLogP6.84
TPSA188.63 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500972.36
LogP ≤ 56.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane with MolForge

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Related Compounds

(2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
CID 70902806
(2R,3R,11bS)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
CID 59272815
(2R,3R,11bR)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 58402668
(2R,3S,11bR)-2-hydroxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-dicarbaldehyde
CID 58149789
(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 138552797
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
[(2R,3R)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 156654931
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272833
(3S,11bS)-9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272843

Frequently Asked Questions

What is the IUPAC name of (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane?
The IUPAC name of (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane (CID 158924139) is (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane.
What is the SMILES notation for (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane?
The canonical SMILES for (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane is C.CC(C)CC1CN2CCc3cc(CO)c(CO)cc3C2CC1=O.CC(C)CC1CN2CCc3cc(CO)c(CO)cc3C2CC1O.CC(C)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3[C@H]2C[C@@H]1O.
What is the InChIKey of (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane?
The InChIKey is JIFGANQDSVTPMV-ODPCGSMKSA-N. The full InChI is InChI=1S/2C19H29NO3.C19H27NO3.CH4/c3*1-12(2)5-14-9-20-4-3-13-6-15(10-21)16(11-22)7-17(13)18(20)8-19(14)23;/h2*6-7,12,14,18-19,21-23H,3-5,8-11H2,1-2H3;6-7,12,14,18,21-22H,3-5,8-11H2,1-2H3;1H4/t14-,18-,19+;;;/m1.../s1.
What are the key properties of (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane?
(2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane has a molecular weight of 972.36 g/mol, XLogP of 6.84, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane is sourced from PubChem (CID 158924139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).