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

C27H42N2O4 — CID 152813696

IUPAC[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate
SMILESCOc1cc2c(cc1OC)C1CC(COC(=O)C3CCNCC3C)C(CC(C)C)CN1CC2
InChIInChI=1S/C27H42N2O4/c1-17(2)10-20-15-29-9-7-19-12-25(31-4)26(32-5)13-23(19)24(29)11-21(20)16-33-27(30)22-6-8-28-14-18(22)3/h12-13,17-18,20-22,24,28H,6-11,14-16H2,1-5H3
InChIKeySRWBZSYIWMWDRQ-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.07
Rot. Bonds7

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

[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate (PubChem CID 152813696) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is [9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate
PubChem CID152813696
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate
SMILESCOc1cc2c(cc1OC)C1CC(COC(=O)C3CCNCC3C)C(CC(C)C)CN1CC2
InChIInChI=1S/C27H42N2O4/c1-17(2)10-20-15-29-9-7-19-12-25(31-4)26(32-5)13-23(19)24(29)11-21(20)16-33-27(30)22-6-8-28-14-18(22)3/h12-13,17-18,20-22,24,28H,6-11,14-16H2,1-5H3
InChIKeySRWBZSYIWMWDRQ-UHFFFAOYSA-N
XLogP4.07
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(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-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131
[(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
(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-[[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-[[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
[(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
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,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,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

Frequently Asked Questions

What is the IUPAC name of [9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate?
The IUPAC name of [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) is [9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate.
What is the SMILES notation for [9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate?
The canonical SMILES for [9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate is COc1cc2c(cc1OC)C1CC(COC(=O)C3CCNCC3C)C(CC(C)C)CN1CC2.
What is the InChIKey of [9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate?
The InChIKey is SRWBZSYIWMWDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-17(2)10-20-15-29-9-7-19-12-25(31-4)26(32-5)13-23(19)24(29)11-21(20)16-33-27(30)22-6-8-28-14-18(22)3/h12-13,17-18,20-22,24,28H,6-11,14-16H2,1-5H3.
What are the key properties of [9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate?
[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate has a molecular weight of 458.64 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 152813696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).