N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide

C23H30N6O2 — CID 20919623

IUPACN-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide
SMILESCc1nn(CC(=O)NCCN2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H30N6O2/c1-17-21-18(2)29(19-10-6-5-7-11-19)26-22(21)23(31)28(25-17)16-20(30)24-12-15-27-13-8-3-4-9-14-27/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3,(H,24,30)
InChIKeyKJGIHSGHGMUQJA-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.19
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide

N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide (PubChem CID 20919623) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide
PubChem CID20919623
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide
SMILESCc1nn(CC(=O)NCCN2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H30N6O2/c1-17-21-18(2)29(19-10-6-5-7-11-19)26-22(21)23(31)28(25-17)16-20(30)24-12-15-27-13-8-3-4-9-14-27/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3,(H,24,30)
InChIKeyKJGIHSGHGMUQJA-UHFFFAOYSA-N
XLogP2.19
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide (CID 20919623) is N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide is Cc1nn(CC(=O)NCCN2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide?
The InChIKey is KJGIHSGHGMUQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-17-21-18(2)29(19-10-6-5-7-11-19)26-22(21)23(31)28(25-17)16-20(30)24-12-15-27-13-8-3-4-9-14-27/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3,(H,24,30).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide?
N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetamide is sourced from PubChem (CID 20919623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).