N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide

C17H24N2O3 — CID 15170402

IUPACN-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN1CC[C@H](NC(C)=O)C[C@H]1C2
InChIInChI=1S/C17H24N2O3/c1-11(20)18-14-4-5-19-10-13-8-17(22-3)16(21-2)7-12(13)6-15(19)9-14/h7-8,14-15H,4-6,9-10H2,1-3H3,(H,18,20)/t14-,15+/m0/s1
InChIKeyKNBSGROAISKIAL-LSDHHAIUSA-N
MW304.39 g/mol
LogP1.73
Rot. Bonds3

About N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide

N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide (PubChem CID 15170402) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide
PubChem CID15170402
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC NameN-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN1CC[C@H](NC(C)=O)C[C@H]1C2
InChIInChI=1S/C17H24N2O3/c1-11(20)18-14-4-5-19-10-13-8-17(22-3)16(21-2)7-12(13)6-15(19)9-14/h7-8,14-15H,4-6,9-10H2,1-3H3,(H,18,20)/t14-,15+/m0/s1
InChIKeyKNBSGROAISKIAL-LSDHHAIUSA-N
XLogP1.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,11aS)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide
CID 67923889
N-[(2S)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 125463800
6,7-dimethoxy-2-[(1R,3S)-3-methylcyclohexyl]-3,4-dihydro-1H-isoquinoline
CID 7445947
5-(cyclohexylamino)-3-[(9-methoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-8-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218845
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458559
N-(9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-4-ethoxybenzamide
CID 12940225
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylic acid
CID 67544480
(11aR)-2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizine
CID 14145926
1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea
CID 90791129
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
N-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxamide
CID 109093879

Frequently Asked Questions

What is the IUPAC name of N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide?
The IUPAC name of N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide (CID 15170402) is N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide.
What is the SMILES notation for N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide?
The canonical SMILES for N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide is COc1cc2c(cc1OC)CN1CC[C@H](NC(C)=O)C[C@H]1C2.
What is the InChIKey of N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide?
The InChIKey is KNBSGROAISKIAL-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11(20)18-14-4-5-19-10-13-8-17(22-3)16(21-2)7-12(13)6-15(19)9-14/h7-8,14-15H,4-6,9-10H2,1-3H3,(H,18,20)/t14-,15+/m0/s1.
What are the key properties of N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide?
N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide has a molecular weight of 304.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,11aR)-8,9-dimethoxy-2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizin-2-yl]acetamide is sourced from PubChem (CID 15170402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).