(2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine

C18H27N3O4S — CID 11315040

IUPAC(2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3CCCS3(=O)=O)CN1CC2
InChIInChI=1S/C18H27N3O4S/c1-24-17-8-12-4-6-20-11-16(21-5-3-7-26(21,22)23)14(19)10-15(20)13(12)9-18(17)25-2/h8-9,14-16H,3-7,10-11,19H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyCCTPKHROVIWMRG-JYJNAYRXSA-N
MW381.50 g/mol
LogP0.74
Rot. Bonds3

About (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine

(2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (PubChem CID 11315040) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.

Molecular Properties

Compound Name(2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
PubChem CID11315040
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name(2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3CCCS3(=O)=O)CN1CC2
InChIInChI=1S/C18H27N3O4S/c1-24-17-8-12-4-6-20-11-16(21-5-3-7-26(21,22)23)14(19)10-15(20)13(12)9-18(17)25-2/h8-9,14-16H,3-7,10-11,19H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyCCTPKHROVIWMRG-JYJNAYRXSA-N
XLogP0.74
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine with MolForge

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Related Compounds

3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 11257957
(2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 59302768
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
(2S,3R,11bR)-9,10-dimethoxy-3-(3-methoxyphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 10151388
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
9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
3-(3-ethylphenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 72802310
(2R,11bR)-9,10-dimethoxy-2-methyl-1,2,4,6,7,11b-hexahydro-[1,3]oxazino[4,3-a]isoquinoline
CID 14945904
(2R,3S)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 11176166
(2R,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 59302784
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
(2R,3R,11bR)-3-(4-iodo-2,2-dimethylbutyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 70667506

Frequently Asked Questions

What is the IUPAC name of (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The IUPAC name of (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (CID 11315040) is (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.
What is the SMILES notation for (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The canonical SMILES for (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3CCCS3(=O)=O)CN1CC2.
What is the InChIKey of (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The InChIKey is CCTPKHROVIWMRG-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-24-17-8-12-4-6-20-11-16(21-5-3-7-26(21,22)23)14(19)10-15(20)13(12)9-18(17)25-2/h8-9,14-16H,3-7,10-11,19H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
(2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine has a molecular weight of 381.50 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is sourced from PubChem (CID 11315040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).