N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide

C18H26ClN3O2 — CID 505951

IUPACN-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2[C@H](CCC[C@H]2C)C1
InChIInChI=1S/C18H26ClN3O2/c1-11-4-3-5-13-8-12(6-7-22(11)13)21-18(23)14-9-15(19)16(20)10-17(14)24-2/h9-13H,3-8,20H2,1-2H3,(H,21,23)/t11-,12+,13-/m1/s1
InChIKeyIDNZRSXQOGDYGG-FRRDWIJNSA-N
MW351.88 g/mol
LogP3.07
Rot. Bonds3

About N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide

N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide (PubChem CID 505951) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide
PubChem CID505951
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC NameN-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2[C@H](CCC[C@H]2C)C1
InChIInChI=1S/C18H26ClN3O2/c1-11-4-3-5-13-8-12(6-7-22(11)13)21-18(23)14-9-15(19)16(20)10-17(14)24-2/h9-13H,3-8,20H2,1-2H3,(H,21,23)/t11-,12+,13-/m1/s1
InChIKeyIDNZRSXQOGDYGG-FRRDWIJNSA-N
XLogP3.07
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide with MolForge

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Related Compounds

4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
4-amino-5-chloro-N-(3-ethylcyclohexyl)-2-methoxybenzamide;hydrochloride
CID 119793328
4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
CID 67750450
4-amino-5-chloro-2-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 119782044
4-amino-5-chloro-2-methoxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 19766291
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716
4-amino-5-chloro-2-methoxy-N-(2,3,5,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazin-2-yl)benzamide
CID 13121444
4-amino-5-chloro-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 119899547
4-amino-N-(1-benzhydrylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;hydrochloride
CID 3044767
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
4-amino-5-chloro-2-methoxy-N-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]benzamide
CID 139786669

Frequently Asked Questions

What is the IUPAC name of N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide (CID 505951) is N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2[C@H](CCC[C@H]2C)C1.
What is the InChIKey of N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide?
The InChIKey is IDNZRSXQOGDYGG-FRRDWIJNSA-N. The full InChI is InChI=1S/C18H26ClN3O2/c1-11-4-3-5-13-8-12(6-7-22(11)13)21-18(23)14-9-15(19)16(20)10-17(14)24-2/h9-13H,3-8,20H2,1-2H3,(H,21,23)/t11-,12+,13-/m1/s1.
What are the key properties of N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide?
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide has a molecular weight of 351.88 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-amino-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 505951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).