1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one

C21H31N3O3 — CID 11360810

IUPAC1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one
SMILESCOc1cc2c(cc1OC)C1CC(N)C(N3CC(C)CCC3=O)CN1CC2
InChIInChI=1S/C21H31N3O3/c1-13-4-5-21(25)24(11-13)18-12-23-7-6-14-8-19(26-2)20(27-3)9-15(14)17(23)10-16(18)22/h8-9,13,16-18H,4-7,10-12,22H2,1-3H3
InChIKeyDMHQAAKROHVXNB-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.96
Rot. Bonds3

About 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one

1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one (PubChem CID 11360810) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one.

Molecular Properties

Compound Name1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one
PubChem CID11360810
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one
SMILESCOc1cc2c(cc1OC)C1CC(N)C(N3CC(C)CCC3=O)CN1CC2
InChIInChI=1S/C21H31N3O3/c1-13-4-5-21(25)24(11-13)18-12-23-7-6-14-8-19(26-2)20(27-3)9-15(14)17(23)10-16(18)22/h8-9,13,16-18H,4-7,10-12,22H2,1-3H3
InChIKeyDMHQAAKROHVXNB-UHFFFAOYSA-N
XLogP1.96
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one?
The IUPAC name of 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one (CID 11360810) is 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one.
What is the SMILES notation for 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one?
The canonical SMILES for 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one is COc1cc2c(cc1OC)C1CC(N)C(N3CC(C)CCC3=O)CN1CC2.
What is the InChIKey of 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one?
The InChIKey is DMHQAAKROHVXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-13-4-5-21(25)24(11-13)18-12-23-7-6-14-8-19(26-2)20(27-3)9-15(14)17(23)10-16(18)22/h8-9,13,16-18H,4-7,10-12,22H2,1-3H3.
What are the key properties of 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one?
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one has a molecular weight of 373.50 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one is sourced from PubChem (CID 11360810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).