[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate

C28H45N3O4 — CID 140743841

IUPAC[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)N3CCN(C)CC3(C)C)[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C28H45N3O4/c1-19(2)12-21-16-30-9-8-20-14-25(33-6)26(34-7)15-23(20)24(30)13-22(21)17-35-27(32)31-11-10-29(5)18-28(31,3)4/h14-15,19,21-22,24H,8-13,16-18H2,1-7H3/t21-,22+,24-/m1/s1
InChIKeyUHFIWKVBBIUKQH-AOHZBQACSA-N
MW487.69 g/mol
LogP4.45
Rot. Bonds6

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

[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate (PubChem CID 140743841) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate
PubChem CID140743841
Molecular FormulaC28H45N3O4
Molecular Weight487.69 g/mol
Exact Mass487.34
IUPAC Name[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)N3CCN(C)CC3(C)C)[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C28H45N3O4/c1-19(2)12-21-16-30-9-8-20-14-25(33-6)26(34-7)15-23(20)24(30)13-22(21)17-35-27(32)31-11-10-29(5)18-28(31,3)4/h14-15,19,21-22,24H,8-13,16-18H2,1-7H3/t21-,22+,24-/m1/s1
InChIKeyUHFIWKVBBIUKQH-AOHZBQACSA-N
XLogP4.45
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131
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
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
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
[(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
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
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
(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
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
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2-piperidin-3-ylacetate
CID 140743786
[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate
CID 152813696

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate?
The IUPAC name of [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate (CID 140743841) is [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate.
What is the SMILES notation for [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate?
The canonical SMILES for [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate is COc1cc2c(cc1OC)[C@H]1C[C@@H](COC(=O)N3CCN(C)CC3(C)C)[C@H](CC(C)C)CN1CC2.
What is the InChIKey of [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate?
The InChIKey is UHFIWKVBBIUKQH-AOHZBQACSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-19(2)12-21-16-30-9-8-20-14-25(33-6)26(34-7)15-23(20)24(30)13-22(21)17-35-27(32)31-11-10-29(5)18-28(31,3)4/h14-15,19,21-22,24H,8-13,16-18H2,1-7H3/t21-,22+,24-/m1/s1.
What are the key properties of [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate?
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate has a molecular weight of 487.69 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2,2,4-trimethylpiperazine-1-carboxylate is sourced from PubChem (CID 140743841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).