(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

C19H31NO3 — CID 71063244

IUPAC(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
SMILESCC(C)C[C@@H]1CN2CCC3=C(CC(CO)C(CO)=C3)[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H31NO3/c1-12(2)5-14-9-20-4-3-13-6-15(10-21)16(11-22)7-17(13)18(20)8-19(14)23/h6,12,14,16,18-19,21-23H,3-5,7-11H2,1-2H3/t14-,16?,18+,19+/m1/s1
InChIKeyYULFIPCNEFDYLB-WVTVPBKBSA-N
MW321.46 g/mol
LogP1.72
Rot. Bonds4

About (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

(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 (PubChem CID 71063244) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71063244
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(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
SMILESCC(C)C[C@@H]1CN2CCC3=C(CC(CO)C(CO)=C3)[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H31NO3/c1-12(2)5-14-9-20-4-3-13-6-15(10-21)16(11-22)7-17(13)18(20)8-19(14)23/h6,12,14,16,18-19,21-23H,3-5,7-11H2,1-2H3/t14-,16?,18+,19+/m1/s1
InChIKeyYULFIPCNEFDYLB-WVTVPBKBSA-N
XLogP1.72
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1CN2CCC3=C(CC(CO)C(CO)=C3)[C@@H]2C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is YULFIPCNEFDYLB-WVTVPBKBSA-N. The full InChI is InChI=1S/C19H31NO3/c1-12(2)5-14-9-20-4-3-13-6-15(10-21)16(11-22)7-17(13)18(20)8-19(14)23/h6,12,14,16,18-19,21-23H,3-5,7-11H2,1-2H3/t14-,16?,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 321.46 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71063244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).