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

C23H30ClN5O2 — CID 23601381

IUPAC2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCNC(=O)Cn1ncc2c(C)n(Cc3ccc(Cl)cc3)c(C)c2c1=O
InChIInChI=1S/C23H30ClN5O2/c1-5-27(6-2)12-11-25-21(30)15-29-23(31)22-17(4)28(16(3)20(22)13-26-29)14-18-7-9-19(24)10-8-18/h7-10,13H,5-6,11-12,14-15H2,1-4H3,(H,25,30)
InChIKeyDBJBNBHIXNMBES-UHFFFAOYSA-N
MW443.98 g/mol
LogP2.97
Rot. Bonds9

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

2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide (PubChem CID 23601381) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide
PubChem CID23601381
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCNC(=O)Cn1ncc2c(C)n(Cc3ccc(Cl)cc3)c(C)c2c1=O
InChIInChI=1S/C23H30ClN5O2/c1-5-27(6-2)12-11-25-21(30)15-29-23(31)22-17(4)28(16(3)20(22)13-26-29)14-18-7-9-19(24)10-8-18/h7-10,13H,5-6,11-12,14-15H2,1-4H3,(H,25,30)
InChIKeyDBJBNBHIXNMBES-UHFFFAOYSA-N
XLogP2.97
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide?
The IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide (CID 23601381) is 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide is CCN(CC)CCNC(=O)Cn1ncc2c(C)n(Cc3ccc(Cl)cc3)c(C)c2c1=O.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide?
The InChIKey is DBJBNBHIXNMBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-5-27(6-2)12-11-25-21(30)15-29-23(31)22-17(4)28(16(3)20(22)13-26-29)14-18-7-9-19(24)10-8-18/h7-10,13H,5-6,11-12,14-15H2,1-4H3,(H,25,30).
What are the key properties of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide?
2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide has a molecular weight of 443.98 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 23601381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).