tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate

C26H39N3O5 — CID 68620901

IUPACtert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
SMILESCOc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(N3CC(C)CCC3=O)CN1CC2
InChIInChI=1S/C26H39N3O5/c1-16-7-8-24(30)29(14-16)21-15-28-10-9-17-11-22(32-5)23(33-6)12-18(17)20(28)13-19(21)27-25(31)34-26(2,3)4/h11-12,16,19-21H,7-10,13-15H2,1-6H3,(H,27,31)
InChIKeyZTZJSXAMOSLHHY-UHFFFAOYSA-N
MW473.61 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate

tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate (PubChem CID 68620901) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
PubChem CID68620901
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Nametert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
SMILESCOc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(N3CC(C)CCC3=O)CN1CC2
InChIInChI=1S/C26H39N3O5/c1-16-7-8-24(30)29(14-16)21-15-28-10-9-17-11-22(32-5)23(33-6)12-18(17)20(28)13-19(21)27-25(31)34-26(2,3)4/h11-12,16,19-21H,7-10,13-15H2,1-6H3,(H,27,31)
InChIKeyZTZJSXAMOSLHHY-UHFFFAOYSA-N
XLogP3.53
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68620802
tert-butyl N-[9,10-dimethoxy-3-(6-oxo-2,3-dihydropyridin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68621897
2,2,2-trifluoroethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 67122892
tert-butyl N-[3-(4-chloropentanoylamino)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68622299
tert-butyl N-[(2S,11bS)-3-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 67149601
tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 158287073
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
tert-butyl N-[9,10-dimethoxy-3-(1,3-thiazolidine-3-carbonyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68621036
[(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155253340
(2R,3S,11bS)-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171104000
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
CID 11302392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate (CID 68620901) is tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate is COc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(N3CC(C)CCC3=O)CN1CC2.
What is the InChIKey of tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
The InChIKey is ZTZJSXAMOSLHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-16-7-8-24(30)29(14-16)21-15-28-10-9-17-11-22(32-5)23(33-6)12-18(17)20(28)13-19(21)27-25(31)34-26(2,3)4/h11-12,16,19-21H,7-10,13-15H2,1-6H3,(H,27,31).
What are the key properties of tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate?
tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate has a molecular weight of 473.61 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9,10-dimethoxy-3-(5-methyl-2-oxopiperidin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate is sourced from PubChem (CID 68620901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).