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

C19H29N3O4S — CID 11257957

IUPAC3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOc1cc2c(cc1OC)C1CC(N)C(N3CCCCS3(=O)=O)CN1CC2
InChIInChI=1S/C19H29N3O4S/c1-25-18-9-13-5-7-21-12-17(22-6-3-4-8-27(22,23)24)15(20)11-16(21)14(13)10-19(18)26-2/h9-10,15-17H,3-8,11-12,20H2,1-2H3
InChIKeyZFIBBFIUTCQDQR-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.13
Rot. Bonds3

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

3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (PubChem CID 11257957) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
PubChem CID11257957
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOc1cc2c(cc1OC)C1CC(N)C(N3CCCCS3(=O)=O)CN1CC2
InChIInChI=1S/C19H29N3O4S/c1-25-18-9-13-5-7-21-12-17(22-6-3-4-8-27(22,23)24)15(20)11-16(21)14(13)10-19(18)26-2/h9-10,15-17H,3-8,11-12,20H2,1-2H3
InChIKeyZFIBBFIUTCQDQR-UHFFFAOYSA-N
XLogP1.13
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,1-dioxothiazinan-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

(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
(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
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
(2S,3R,11bR)-9,10-dimethoxy-3-(3-methoxyphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 10151388
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
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,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 59302784
(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,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 3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (CID 11257957) is 3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is COc1cc2c(cc1OC)C1CC(N)C(N3CCCCS3(=O)=O)CN1CC2.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The InChIKey is ZFIBBFIUTCQDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-25-18-9-13-5-7-21-12-17(22-6-3-4-8-27(22,23)24)15(20)11-16(21)14(13)10-19(18)26-2/h9-10,15-17H,3-8,11-12,20H2,1-2H3.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine has a molecular weight of 395.53 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is sourced from PubChem (CID 11257957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).