[(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

C24H38N2O4 — CID 156654931

IUPAC[(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
SMILESCC(C)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3C2C[C@H]1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C24H38N2O4/c1-14(2)7-17-11-26-6-5-16-8-18(12-27)19(13-28)9-20(16)21(26)10-22(17)30-24(29)23(25)15(3)4/h8-9,14-15,17,21-23,27-28H,5-7,10-13,25H2,1-4H3/t17-,21?,22-,23+/m1/s1
InChIKeyXJVLUOLXZAGPDF-JYBLXFRWSA-N
MW418.58 g/mol
LogP2.53
Rot. Bonds7

About [(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

[(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 (PubChem CID 156654931) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156654931
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name[(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
SMILESCC(C)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3C2C[C@H]1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C24H38N2O4/c1-14(2)7-17-11-26-6-5-16-8-18(12-27)19(13-28)9-20(16)21(26)10-22(17)30-24(29)23(25)15(3)4/h8-9,14-15,17,21-23,27-28H,5-7,10-13,25H2,1-4H3/t17-,21?,22-,23+/m1/s1
InChIKeyXJVLUOLXZAGPDF-JYBLXFRWSA-N
XLogP2.53
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(2R,3R)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 147623713
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;hydrobromide
CID 153404761
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;oxalic acid
CID 164888931
[8,11-dideuterio-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 118922769
[(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate
CID 159169228
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;N-[(2S)-1-[[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid;trihydrochloride
CID 159788824
bis([(2R,3S,11bS)-3-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate);[(2S,3R,11bR)-10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 159620409
[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 70235108
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 175930511
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-7-oxo-1,2,3,4,6,11b-hexahydrobenzo[a]quinolizin-2-yl] 2-amino-3-methylbutanoate
CID 129278972
[(2S,3R,11bR)-3-(2,2-dimethylpropyl)-10-methoxy-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 158191361
bis([9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate);[10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
CID 163780016

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3C2C[C@H]1OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [(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?
The InChIKey is XJVLUOLXZAGPDF-JYBLXFRWSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-14(2)7-17-11-26-6-5-16-8-18(12-27)19(13-28)9-20(16)21(26)10-22(17)30-24(29)23(25)15(3)4/h8-9,14-15,17,21-23,27-28H,5-7,10-13,25H2,1-4H3/t17-,21?,22-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 418.58 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156654931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).