N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

C21H26N4O2 — CID 136865046

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
SMILESCc1ccc2[nH]c3c(=O)n(CC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)ncc3c2c1
InChIInChI=1S/C21H26N4O2/c1-12-7-8-18-15(9-12)16-10-22-25(21(27)20(16)24-18)11-19(26)23-17-6-4-5-13(2)14(17)3/h7-10,13-14,17,24H,4-6,11H2,1-3H3,(H,23,26)/t13-,14+,17+/m0/s1
InChIKeyKAZMAPPLHYHYMI-JJRVBVJISA-N
MW366.47 g/mol
LogP3.13
Rot. Bonds3

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide (PubChem CID 136865046) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
PubChem CID136865046
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
SMILESCc1ccc2[nH]c3c(=O)n(CC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)ncc3c2c1
InChIInChI=1S/C21H26N4O2/c1-12-7-8-18-15(9-12)16-10-22-25(21(27)20(16)24-18)11-19(26)23-17-6-4-5-13(2)14(17)3/h7-10,13-14,17,24H,4-6,11H2,1-3H3,(H,23,26)/t13-,14+,17+/m0/s1
InChIKeyKAZMAPPLHYHYMI-JJRVBVJISA-N
XLogP3.13
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833519
2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 135551035
2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 135410471
N-(4-fluorophenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550934
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 93168294
N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550937
N-(2-fluorophenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550947
N-(2,4-dimethoxyphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550942
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 92669044
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 92669008
N-(3,4-dimethoxyphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550944
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 92668590

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide (CID 136865046) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide is Cc1ccc2[nH]c3c(=O)n(CC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)ncc3c2c1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The InChIKey is KAZMAPPLHYHYMI-JJRVBVJISA-N. The full InChI is InChI=1S/C21H26N4O2/c1-12-7-8-18-15(9-12)16-10-22-25(21(27)20(16)24-18)11-19(26)23-17-6-4-5-13(2)14(17)3/h7-10,13-14,17,24H,4-6,11H2,1-3H3,(H,23,26)/t13-,14+,17+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide has a molecular weight of 366.47 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 136865046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).