N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide

C30H36N4O2 — CID 92668590

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
SMILESCc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)c(=O)c32)c(C)c1
InChIInChI=1S/C30H36N4O2/c1-18-13-20(3)25(21(4)14-18)16-33-27-12-7-6-10-23(27)24-15-31-34(30(36)29(24)33)17-28(35)32-26-11-8-9-19(2)22(26)5/h6-7,10,12-15,19,22,26H,8-9,11,16-17H2,1-5H3,(H,32,35)/t19-,22-,26-/m1/s1
InChIKeyJLNFUIGPMDIFPL-KCVHQNEMSA-N
MW484.64 g/mol
LogP5.27
Rot. Bonds5

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide (PubChem CID 92668590) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
PubChem CID92668590
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
SMILESCc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)c(=O)c32)c(C)c1
InChIInChI=1S/C30H36N4O2/c1-18-13-20(3)25(21(4)14-18)16-33-27-12-7-6-10-23(27)24-15-31-34(30(36)29(24)33)17-28(35)32-26-11-8-9-19(2)22(26)5/h6-7,10,12-15,19,22,26H,8-9,11,16-17H2,1-5H3,(H,32,35)/t19-,22-,26-/m1/s1
InChIKeyJLNFUIGPMDIFPL-KCVHQNEMSA-N
XLogP5.27
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide with MolForge

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Related Compounds

N-(2-methylcyclohexyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 20892100
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98466593
N-cyclopentyl-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 20892087
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-methylcyclohexyl)acetamide
CID 20892210
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-4-one
CID 20892082
N-cyclopentyl-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892048
N-(2-morpholin-4-ylethyl)-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide
CID 20892104
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-[(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-methylcyclohexyl)acetamide
CID 6623641

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide?
The IUPAC name of 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) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide is Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)c(=O)c32)c(C)c1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide?
The InChIKey is JLNFUIGPMDIFPL-KCVHQNEMSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-18-13-20(3)25(21(4)14-18)16-33-27-12-7-6-10-23(27)24-15-31-34(30(36)29(24)33)17-28(35)32-26-11-8-9-19(2)22(26)5/h6-7,10,12-15,19,22,26H,8-9,11,16-17H2,1-5H3,(H,32,35)/t19-,22-,26-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide has a molecular weight of 484.64 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-oxo-5-[(2,4,6-trimethylphenyl)methyl]pyridazino[4,5-b]indol-3-yl]acetamide is sourced from PubChem (CID 92668590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).