N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide

C22H17N5O3 — CID 109120487

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Nc2cccc3cccnc23)nn1
InChIInChI=1S/C22H17N5O3/c28-22(24-12-14-6-8-18-19(11-14)30-13-29-18)17-7-9-20(27-26-17)25-16-5-1-3-15-4-2-10-23-21(15)16/h1-11H,12-13H2,(H,24,28)(H,25,27)
InChIKeyFGAYUZJOPWZLSG-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.43
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide (PubChem CID 109120487) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide
PubChem CID109120487
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Nc2cccc3cccnc23)nn1
InChIInChI=1S/C22H17N5O3/c28-22(24-12-14-6-8-18-19(11-14)30-13-29-18)17-7-9-20(27-26-17)25-16-5-1-3-15-4-2-10-23-21(15)16/h1-11H,12-13H2,(H,24,28)(H,25,27)
InChIKeyFGAYUZJOPWZLSG-UHFFFAOYSA-N
XLogP3.43
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluoroanilino)pyridazine-3-carboxamide
CID 109120467
N-(1,3-benzodioxol-5-ylmethyl)-2-quinolin-8-ylacetamide
CID 51306954
N-[2-(dimethylamino)ethyl]-6-(quinolin-8-ylamino)pyridazine-3-carboxamide
CID 109115481
6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109349300
N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118236
6-(1,3-benzodioxol-5-ylamino)-N-[(3-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118447
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109120429
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112951409
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridazine-3-carboxamide
CID 109119641
3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide
CID 109022845
6-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide
CID 109119622

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide (CID 109120487) is N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(Nc2cccc3cccnc23)nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide?
The InChIKey is FGAYUZJOPWZLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c28-22(24-12-14-6-8-18-19(11-14)30-13-29-18)17-7-9-20(27-26-17)25-16-5-1-3-15-4-2-10-23-21(15)16/h1-11H,12-13H2,(H,24,28)(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 109120487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).