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

C20H29N3O3 — CID 11337326

IUPAC1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3CCCCC3=O)CN1CC2
InChIInChI=1S/C20H29N3O3/c1-25-18-9-13-6-8-22-12-17(23-7-4-3-5-20(23)24)15(21)11-16(22)14(13)10-19(18)26-2/h9-10,15-17H,3-8,11-12,21H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyQSVZHKOHWFGXHF-ULQDDVLXSA-N
MW359.47 g/mol
LogP1.72
Rot. Bonds3

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

1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one (PubChem CID 11337326) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one
PubChem CID11337326
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3CCCCC3=O)CN1CC2
InChIInChI=1S/C20H29N3O3/c1-25-18-9-13-6-8-22-12-17(23-7-4-3-5-20(23)24)15(21)11-16(22)14(13)10-19(18)26-2/h9-10,15-17H,3-8,11-12,21H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyQSVZHKOHWFGXHF-ULQDDVLXSA-N
XLogP1.72
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one (CID 11337326) is 1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one is COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3CCCCC3=O)CN1CC2.
What is the InChIKey of 1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one?
The InChIKey is QSVZHKOHWFGXHF-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-25-18-9-13-6-8-22-12-17(23-7-4-3-5-20(23)24)15(21)11-16(22)14(13)10-19(18)26-2/h9-10,15-17H,3-8,11-12,21H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of 1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one?
1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one has a molecular weight of 359.47 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]piperidin-2-one is sourced from PubChem (CID 11337326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).