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

C24H35N3O5S — CID 68621036

IUPACtert-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
SMILESCOc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(C(=O)N3CCSC3)CN1CC2
InChIInChI=1S/C24H35N3O5S/c1-24(2,3)32-23(29)25-18-12-19-16-11-21(31-5)20(30-4)10-15(16)6-7-26(19)13-17(18)22(28)27-8-9-33-14-27/h10-11,17-19H,6-9,12-14H2,1-5H3,(H,25,29)
InChIKeyUYYKRXYAWIWFDO-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.05
Rot. Bonds4

About 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

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 (PubChem CID 68621036) has the molecular formula C24H35N3O5S and a molecular weight of 477.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID68621036
Molecular FormulaC24H35N3O5S
Molecular Weight477.63 g/mol
Exact Mass477.23
IUPAC Nametert-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
SMILESCOc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(C(=O)N3CCSC3)CN1CC2
InChIInChI=1S/C24H35N3O5S/c1-24(2,3)32-23(29)25-18-12-19-16-11-21(31-5)20(30-4)10-15(16)6-7-26(19)13-17(18)22(28)27-8-9-33-14-27/h10-11,17-19H,6-9,12-14H2,1-5H3,(H,25,29)
InChIKeyUYYKRXYAWIWFDO-UHFFFAOYSA-N
XLogP3.05
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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-(6-oxo-2,3-dihydropyridin-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 68621897
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-[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
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
[(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
tert-butyl N-[(2S,3S,11bS)-3-amino-9,10-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;tert-butyl N-[(11bS)-3-carbamoyl-9,10-dimethyl-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizin-2-yl]carbamate
CID 158042184

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)C1CC(NC(=O)OC(C)(C)C)C(C(=O)N3CCSC3)CN1CC2.
What is the InChIKey of 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?
The InChIKey is UYYKRXYAWIWFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5S/c1-24(2,3)32-23(29)25-18-12-19-16-11-21(31-5)20(30-4)10-15(16)6-7-26(19)13-17(18)22(28)27-8-9-33-14-27/h10-11,17-19H,6-9,12-14H2,1-5H3,(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 477.63 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68621036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).