N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

C52H61ClN10O5 — CID 158471073

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21.CN1C2CCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C18H19N3O.C17H20ClN3O3.C17H22N4O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h3-6,9-10,13H,7-8,11H2,1-2H3;6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);3-6,11-13H,7-10H2,1-2H3,(H,18,22)
InChIKeyHGIVSMIAXKPISI-UHFFFAOYSA-N
MW941.58 g/mol
LogP6.58
Rot. Bonds6

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (PubChem CID 158471073) has the molecular formula C52H61ClN10O5 and a molecular weight of 941.58 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
PubChem CID158471073
Molecular FormulaC52H61ClN10O5
Molecular Weight941.58 g/mol
Exact Mass940.45
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21.CN1C2CCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C18H19N3O.C17H20ClN3O3.C17H22N4O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h3-6,9-10,13H,7-8,11H2,1-2H3;6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);3-6,11-13H,7-10H2,1-2H3,(H,18,22)
InChIKeyHGIVSMIAXKPISI-UHFFFAOYSA-N
XLogP6.58
TPSA151.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.58
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 118949739
1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-cyclopentyloxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;8-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 157233337
3-(benzylamino)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-2-carboxamide;5-chloro-2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-imidazo[1,2-a]imidazole-6-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylbenzamide
CID 158029425
(5-chloro-2-propan-2-yloxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-cyclopentyloxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;8-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 159905728
1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;8-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 160050687
1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-chloro-2-propan-2-yloxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-7-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;8-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 161941967
6-chloro-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]indolizine-1-carboxamide;5,7-dimethyl-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;6-methyl-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]imidazo[1,2-b]pyridazine-2-carboxamide;7-methyl-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]indolizine-1-carboxamide
CID 167641066
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;N-[(1R,5S)-3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-1H-indazole-3-carboxamide;1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 173860738
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 174856346

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (CID 158471073) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21.CN1C2CCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is HGIVSMIAXKPISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.C17H20ClN3O3.C17H22N4O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h3-6,9-10,13H,7-8,11H2,1-2H3;6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);3-6,11-13H,7-10H2,1-2H3,(H,18,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 941.58 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 158471073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).