4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid

C26H40N2O6 — CID 122583913

IUPAC4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)N(C)CCCC(=O)O)[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C26H40N2O6/c1-17(2)11-19-15-28-10-8-18-13-23(32-4)24(33-5)14-21(18)22(28)12-20(19)16-34-26(31)27(3)9-6-7-25(29)30/h13-14,17,19-20,22H,6-12,15-16H2,1-5H3,(H,29,30)/t19-,20+,22-/m1/s1
InChIKeyVYRHGRIHVGFODU-RZUBCFFCSA-N
MW476.61 g/mol
LogP4.22
Rot. Bonds10

About 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid

4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid (PubChem CID 122583913) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid
PubChem CID122583913
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Name4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)N(C)CCCC(=O)O)[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C26H40N2O6/c1-17(2)11-19-15-28-10-8-18-13-23(32-4)24(33-5)14-21(18)22(28)12-20(19)16-34-26(31)27(3)9-6-7-25(29)30/h13-14,17,19-20,22H,6-12,15-16H2,1-5H3,(H,29,30)/t19-,20+,22-/m1/s1
InChIKeyVYRHGRIHVGFODU-RZUBCFFCSA-N
XLogP4.22
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid with MolForge

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Related Compounds

2-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]propanoic acid
CID 153375132
2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid
CID 122583915
[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131
4-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-4-oxobutanoic acid
CID 147052331
2-[1-[2-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-2-oxoethyl]cyclopentyl]acetic acid
CID 149037895
(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]methanol;5-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-5-oxopentanoic acid
CID 159378855
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
(3S)-3-[[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 122583872
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2-pyrrolidin-3-ylacetate
CID 140743832
9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 148765656
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid?
The IUPAC name of 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid (CID 122583913) is 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid is COc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)N(C)CCCC(=O)O)[C@H](CC(C)C)CN1CC2.
What is the InChIKey of 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid?
The InChIKey is VYRHGRIHVGFODU-RZUBCFFCSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-17(2)11-19-15-28-10-8-18-13-23(32-4)24(33-5)14-21(18)22(28)12-20(19)16-34-26(31)27(3)9-6-7-25(29)30/h13-14,17,19-20,22H,6-12,15-16H2,1-5H3,(H,29,30)/t19-,20+,22-/m1/s1.
What are the key properties of 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid?
4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid has a molecular weight of 476.61 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid is sourced from PubChem (CID 122583913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).