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

C26H27ClN4O2 — CID 23601624

IUPAC2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide
SMILESCc1c2cnn(CC(=O)NCCCc3ccccc3)c(=O)c2c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C26H27ClN4O2/c1-18-22-15-29-31(17-24(32)28-14-8-11-20-9-4-3-5-10-20)26(33)25(22)19(2)30(18)16-21-12-6-7-13-23(21)27/h3-7,9-10,12-13,15H,8,11,14,16-17H2,1-2H3,(H,28,32)
InChIKeyXUNRKGOJNUSPLC-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.27
Rot. Bonds8

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

2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 23601624) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide
PubChem CID23601624
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide
SMILESCc1c2cnn(CC(=O)NCCCc3ccccc3)c(=O)c2c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C26H27ClN4O2/c1-18-22-15-29-31(17-24(32)28-14-8-11-20-9-4-3-5-10-20)26(33)25(22)19(2)30(18)16-21-12-6-7-13-23(21)27/h3-7,9-10,12-13,15H,8,11,14,16-17H2,1-2H3,(H,28,32)
InChIKeyXUNRKGOJNUSPLC-UHFFFAOYSA-N
XLogP4.27
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorobenzyl)-5,7-dimethyl-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-one
CID 135520944
N-[2-(2-Chlorophenyl)ethyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]butanamide
CID 16022722
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278720
n-(2-(4-(3-Chloro-2-methylphenyl)piperazin-1-yl)ethyl)-1,2-dimethyl-5-phenyl-1h-pyrrole-3-carboxamide
CID 46927928
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetamide
CID 57641212
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methylacetamide
CID 57641254
2-(5,7-dimethyl-1-oxo-2-phenyl-1,2-dihydro-6H-pyrrolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 3239721
N-[4-(diethylamino)-2-methylphenyl]-2-[6-(2-fluorobenzyl)-5,7-dimethyl-1-oxo-1,6-dihydro-2H-pyrrolo[3,4-d]pyridazin-2-yl]acetamide
CID 12004865
2-[6-[(3-Chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetic acid
CID 16011726
2-{5-[(4-Chlorophenyl)methyl]-4-oxo-3H,4H,5H-pyridazino[4,5-B]indol-3-YL}-N-[2-(diethylamino)ethyl]acetamide
CID 16012086
N-[(4-Fluorophenyl)methyl]-2-{6-[(2-fluorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-D]pyridazin-2-YL}acetamide
CID 16012365
Ethyl 1-(2-{6-[(2-chlorophenyl)methyl]-5,7-dimethyl-1-oxo-1H,2H,6H-pyrrolo[3,4-D]pyridazin-2-YL}acetyl)piperidine-3-carboxylate
CID 16012386

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-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide (CID 23601624) is 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide is Cc1c2cnn(CC(=O)NCCCc3ccccc3)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-(3-phenylpropyl)acetamide?
The InChIKey is XUNRKGOJNUSPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-18-22-15-29-31(17-24(32)28-14-8-11-20-9-4-3-5-10-20)26(33)25(22)19(2)30(18)16-21-12-6-7-13-23(21)27/h3-7,9-10,12-13,15H,8,11,14,16-17H2,1-2H3,(H,28,32).
What are the key properties of 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide?
2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 462.98 g/mol, XLogP of 4.27, 8 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-(3-phenylpropyl)acetamide is sourced from PubChem (CID 23601624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).