N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide

C21H25N5O3 — CID 127413299

IUPACN-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide
SMILESCC(=O)N(Cc1ccc(NC(=O)N2CCc3nn(C)c(=O)cc3C2)cc1)C1CC1
InChIInChI=1S/C21H25N5O3/c1-14(27)26(18-7-8-18)12-15-3-5-17(6-4-15)22-21(29)25-10-9-19-16(13-25)11-20(28)24(2)23-19/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,22,29)
InChIKeyMTBIEPKPOZGUIO-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.88
Rot. Bonds4

About N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide

N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide (PubChem CID 127413299) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide
PubChem CID127413299
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide
SMILESCC(=O)N(Cc1ccc(NC(=O)N2CCc3nn(C)c(=O)cc3C2)cc1)C1CC1
InChIInChI=1S/C21H25N5O3/c1-14(27)26(18-7-8-18)12-15-3-5-17(6-4-15)22-21(29)25-10-9-19-16(13-25)11-20(28)24(2)23-19/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,22,29)
InChIKeyMTBIEPKPOZGUIO-UHFFFAOYSA-N
XLogP1.88
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide?
The IUPAC name of N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide (CID 127413299) is N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide?
The canonical SMILES for N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide is CC(=O)N(Cc1ccc(NC(=O)N2CCc3nn(C)c(=O)cc3C2)cc1)C1CC1.
What is the InChIKey of N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide?
The InChIKey is MTBIEPKPOZGUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(27)26(18-7-8-18)12-15-3-5-17(6-4-15)22-21(29)25-10-9-19-16(13-25)11-20(28)24(2)23-19/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,22,29).
What are the key properties of N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide?
N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-methyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 127413299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).