2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide

C27H30N4O2 — CID 98466593

IUPAC2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C27H30N4O2/c1-18-9-8-13-23(19(18)2)29-25(32)17-31-27(33)26-22(15-28-31)21-12-6-7-14-24(21)30(26)16-20-10-4-3-5-11-20/h3-7,10-12,14-15,18-19,23H,8-9,13,16-17H2,1-2H3,(H,29,32)/t18-,19+,23+/m1/s1
InChIKeyYEWPTLJSRJYUOP-MSYCTHLASA-N
MW442.56 g/mol
LogP4.34
Rot. Bonds5

About 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide

2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 98466593) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID98466593
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C27H30N4O2/c1-18-9-8-13-23(19(18)2)29-25(32)17-31-27(33)26-22(15-28-31)21-12-6-7-14-24(21)30(26)16-20-10-4-3-5-11-20/h3-7,10-12,14-15,18-19,23H,8-9,13,16-17H2,1-2H3,(H,29,32)/t18-,19+,23+/m1/s1
InChIKeyYEWPTLJSRJYUOP-MSYCTHLASA-N
XLogP4.34
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-methylcyclohexyl)acetamide
CID 6623641
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-methylcyclohexyl)acetamide
CID 20892210
N-(2-methylcyclohexyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 20892100
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-cyclopentylacetamide
CID 20892259
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-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)acetamide
CID 98766541
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833519
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-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(9-oxoacridin-10-yl)acetamide
CID 98750987
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
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20891977

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide (CID 98466593) is 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is YEWPTLJSRJYUOP-MSYCTHLASA-N. The full InChI is InChI=1S/C27H30N4O2/c1-18-9-8-13-23(19(18)2)29-25(32)17-31-27(33)26-22(15-28-31)21-12-6-7-14-24(21)30(26)16-20-10-4-3-5-11-20/h3-7,10-12,14-15,18-19,23H,8-9,13,16-17H2,1-2H3,(H,29,32)/t18-,19+,23+/m1/s1.
What are the key properties of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 442.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 98466593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).