2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide

C25H31ClN4O2 — CID 92669044

IUPAC2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCc1c2cnn(CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c(=O)c2c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C25H31ClN4O2/c1-15-8-7-11-22(16(15)2)28-23(31)14-30-25(32)24-18(4)29(17(3)20(24)12-27-30)13-19-9-5-6-10-21(19)26/h5-6,9-10,12,15-16,22H,7-8,11,13-14H2,1-4H3,(H,28,31)/t15-,16+,22+/m0/s1
InChIKeySXORZQPVJBNXOT-WJONJSRFSA-N
MW455.00 g/mol
LogP4.46
Rot. Bonds5

About 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide

2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 92669044) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID92669044
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Name2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCc1c2cnn(CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c(=O)c2c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C25H31ClN4O2/c1-15-8-7-11-22(16(15)2)28-23(31)14-30-25(32)24-18(4)29(17(3)20(24)12-27-30)13-19-9-5-6-10-21(19)26/h5-6,9-10,12,15-16,22H,7-8,11,13-14H2,1-4H3,(H,28,31)/t15-,16+,22+/m0/s1
InChIKeySXORZQPVJBNXOT-WJONJSRFSA-N
XLogP4.46
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

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-[(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
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 23601654
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 23601635
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98466593
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-(3-phenylpropyl)acetamide
CID 23601624
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 23601610
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
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 136865046
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-methylcyclohexyl)acetamide
CID 20892210
N-(2,3-dimethylcyclohexyl)-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514376

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 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) is 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide is Cc1c2cnn(CC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c(=O)c2c(C)n1Cc1ccccc1Cl.
What is the InChIKey of 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is SXORZQPVJBNXOT-WJONJSRFSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c1-15-8-7-11-22(16(15)2)28-23(31)14-30-25(32)24-18(4)29(17(3)20(24)12-27-30)13-19-9-5-6-10-21(19)26/h5-6,9-10,12,15-16,22H,7-8,11,13-14H2,1-4H3,(H,28,31)/t15-,16+,22+/m0/s1.
What are the key properties of 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 455.00 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 92669044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).