5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid

C22H22N6O3 — CID 137029542

IUPAC5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(C(=O)O)nc1
InChIInChI=1S/C22H22N6O3/c23-21-19(9-18(25-26-21)16-3-1-2-4-20(16)29)27-11-14-5-6-15(12-27)28(14)13-7-8-17(22(30)31)24-10-13/h1-4,7-10,14-15,29H,5-6,11-12H2,(H2,23,26)(H,30,31)
InChIKeyQVZDWYLQYFKHJS-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.38
Rot. Bonds4

About 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid

5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid (PubChem CID 137029542) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid
PubChem CID137029542
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(C(=O)O)nc1
InChIInChI=1S/C22H22N6O3/c23-21-19(9-18(25-26-21)16-3-1-2-4-20(16)29)27-11-14-5-6-15(12-27)28(14)13-7-8-17(22(30)31)24-10-13/h1-4,7-10,14-15,29H,5-6,11-12H2,(H2,23,26)(H,30,31)
InChIKeyQVZDWYLQYFKHJS-UHFFFAOYSA-N
XLogP2.38
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-{6-Amino-5-[8-(2-fluoropyridin-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl}phenol
CID 137029540
US10308614, Example 51
CID 137277875
2-(6-Amino-5-(4-(pyridin-
CID 137029368
US10308614, Example 125
CID 137029481
US10308614, Example 135
CID 137029524
US10308614, Example 69
CID 137029534
2-(6-Amino-5-(8-(pyridin-
CID 137029535
US10308614, Example 156
CID 137029552
US10308614, Example 98
CID 137029558
US10308614, Example 155
CID 137029583
US10308614, Example 154
CID 137029586
US10308614, Example 153
CID 137029587

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid (CID 137029542) is 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid?
The InChIKey is QVZDWYLQYFKHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c23-21-19(9-18(25-26-21)16-3-1-2-4-20(16)29)27-11-14-5-6-15(12-27)28(14)13-7-8-17(22(30)31)24-10-13/h1-4,7-10,14-15,29H,5-6,11-12H2,(H2,23,26)(H,30,31).
What are the key properties of 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid?
5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid has a molecular weight of 418.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 137029542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).