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

C20H29N3O3 — CID 11222126

IUPAC(4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@H](C)CC3=O)CN1CC2
InChIInChI=1S/C20H29N3O3/c1-12-6-20(24)23(10-12)17-11-22-5-4-13-7-18(25-2)19(26-3)8-14(13)16(22)9-15(17)21/h7-8,12,15-17H,4-6,9-11,21H2,1-3H3/t12-,15+,16+,17+/m1/s1
InChIKeyNUBNLQCQSWLNCX-ZCPGHIKRSA-N
MW359.47 g/mol
LogP1.57
Rot. Bonds3

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

(4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one (PubChem CID 11222126) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one
PubChem CID11222126
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@H](C)CC3=O)CN1CC2
InChIInChI=1S/C20H29N3O3/c1-12-6-20(24)23(10-12)17-11-22-5-4-13-7-18(25-2)19(26-3)8-14(13)16(22)9-15(17)21/h7-8,12,15-17H,4-6,9-11,21H2,1-3H3/t12-,15+,16+,17+/m1/s1
InChIKeyNUBNLQCQSWLNCX-ZCPGHIKRSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one?
The IUPAC name of (4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one (CID 11222126) is (4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for (4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one?
The canonical SMILES for (4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one is COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@H](C)CC3=O)CN1CC2.
What is the InChIKey of (4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one?
The InChIKey is NUBNLQCQSWLNCX-ZCPGHIKRSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-12-6-20(24)23(10-12)17-11-22-5-4-13-7-18(25-2)19(26-3)8-14(13)16(22)9-15(17)21/h7-8,12,15-17H,4-6,9-11,21H2,1-3H3/t12-,15+,16+,17+/m1/s1.
What are the key properties of (4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one?
(4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one has a molecular weight of 359.47 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 11222126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).