benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate

C27H35NO5 — CID 174140383

IUPACbenzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate
SMILESCOc1cc2c(cc1OC)C1C[C@@](O)(C(=O)OCc3ccccc3)[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C27H35NO5/c1-18(2)12-21-16-28-11-10-20-13-24(31-3)25(32-4)14-22(20)23(28)15-27(21,30)26(29)33-17-19-8-6-5-7-9-19/h5-9,13-14,18,21,23,30H,10-12,15-17H2,1-4H3/t21-,23?,27+/m1/s1
InChIKeyMORJOXHGLPONEX-HFAJHNFESA-N
MW453.58 g/mol
LogP4.14
Rot. Bonds7

About benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate

benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate (PubChem CID 174140383) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate
PubChem CID174140383
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Namebenzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate
SMILESCOc1cc2c(cc1OC)C1C[C@@](O)(C(=O)OCc3ccccc3)[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C27H35NO5/c1-18(2)12-21-16-28-11-10-20-13-24(31-3)25(32-4)14-22(20)23(28)15-27(21,30)26(29)33-17-19-8-6-5-7-9-19/h5-9,13-14,18,21,23,30H,10-12,15-17H2,1-4H3/t21-,23?,27+/m1/s1
InChIKeyMORJOXHGLPONEX-HFAJHNFESA-N
XLogP4.14
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate with MolForge

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Related Compounds

2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 9345
(2S,3R,11bR)-9,10-dimethoxy-2,3-bis(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 10643203
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 1-benzylazetidine-3-carboxylate
CID 140743836
2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid
CID 129278930
benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate
CID 69034507
benzyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71079843
(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid
CID 142548385
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
CID 56933725
(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
[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate (CID 174140383) is benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate is COc1cc2c(cc1OC)C1C[C@@](O)(C(=O)OCc3ccccc3)[C@H](CC(C)C)CN1CC2.
What is the InChIKey of benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate?
The InChIKey is MORJOXHGLPONEX-HFAJHNFESA-N. The full InChI is InChI=1S/C27H35NO5/c1-18(2)12-21-16-28-11-10-20-13-24(31-3)25(32-4)14-22(20)23(28)15-27(21,30)26(29)33-17-19-8-6-5-7-9-19/h5-9,13-14,18,21,23,30H,10-12,15-17H2,1-4H3/t21-,23?,27+/m1/s1.
What are the key properties of benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate?
benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-hydroxy-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2-carboxylate is sourced from PubChem (CID 174140383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).