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

C19H27N3O3 — CID 11302392

IUPACN-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](NC(=O)C3CC3)CN1CC2
InChIInChI=1S/C19H27N3O3/c1-24-17-7-12-5-6-22-10-15(21-19(23)11-3-4-11)14(20)9-16(22)13(12)8-18(17)25-2/h7-8,11,14-16H,3-6,9-10,20H2,1-2H3,(H,21,23)/t14-,15-,16-/m0/s1
InChIKeyIYFPXHSCQNVJEU-JYJNAYRXSA-N
MW345.44 g/mol
LogP1.23
Rot. Bonds4

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

N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide (PubChem CID 11302392) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
PubChem CID11302392
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](NC(=O)C3CC3)CN1CC2
InChIInChI=1S/C19H27N3O3/c1-24-17-7-12-5-6-22-10-15(21-19(23)11-3-4-11)14(20)9-16(22)13(12)8-18(17)25-2/h7-8,11,14-16H,3-6,9-10,20H2,1-2H3,(H,21,23)/t14-,15-,16-/m0/s1
InChIKeyIYFPXHSCQNVJEU-JYJNAYRXSA-N
XLogP1.23
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 11257957
9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
benzyl N-[9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]carbamate
CID 69034507
(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
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
(2S,3R,11bR)-9,10-dimethoxy-3-(3-methoxyphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 10151388
(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
3-(3-ethylphenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 72802310
[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131
methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate
CID 11676315
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide?
The IUPAC name of 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) is N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide is COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](NC(=O)C3CC3)CN1CC2.
What is the InChIKey of N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide?
The InChIKey is IYFPXHSCQNVJEU-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-24-17-7-12-5-6-22-10-15(21-19(23)11-3-4-11)14(20)9-16(22)13(12)8-18(17)25-2/h7-8,11,14-16H,3-6,9-10,20H2,1-2H3,(H,21,23)/t14-,15-,16-/m0/s1.
What are the key properties of N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide?
N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide has a molecular weight of 345.44 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 11302392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).