5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one

C29H27N7O3 — CID 162683507

IUPAC5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one
SMILESCc1cccc(Cn2ncc3c4cc(Oc5ccc6c(cnn6C6CCCCO6)n5)ccc4n(C)c3c2=O)n1
InChIInChI=1S/C29H27N7O3/c1-18-6-5-7-19(32-18)17-35-29(37)28-22(15-30-35)21-14-20(9-10-24(21)34(28)2)39-26-12-11-25-23(33-26)16-31-36(25)27-8-3-4-13-38-27/h5-7,9-12,14-16,27H,3-4,8,13,17H2,1-2H3
InChIKeyCPUHQYMXTCDVEE-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.88
Rot. Bonds5

About 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one

5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one (PubChem CID 162683507) has the molecular formula C29H27N7O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one
PubChem CID162683507
Molecular FormulaC29H27N7O3
Molecular Weight521.58 g/mol
Exact Mass521.22
IUPAC Name5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one
SMILESCc1cccc(Cn2ncc3c4cc(Oc5ccc6c(cnn6C6CCCCO6)n5)ccc4n(C)c3c2=O)n1
InChIInChI=1S/C29H27N7O3/c1-18-6-5-7-19(32-18)17-35-29(37)28-22(15-30-35)21-14-20(9-10-24(21)34(28)2)39-26-12-11-25-23(33-26)16-31-36(25)27-8-3-4-13-38-27/h5-7,9-12,14-16,27H,3-4,8,13,17H2,1-2H3
InChIKeyCPUHQYMXTCDVEE-UHFFFAOYSA-N
XLogP4.88
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one with MolForge

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Related Compounds

7-(bromomethyl)-8-fluoro-5-methyl-3-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
CID 162683498
5-bromo-1-(oxan-2-yl)pyrazolo[4,5-b]pyridine
CID 118798481
5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole
CID 165137431
[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
CID 125117039
[1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 118993474
3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
CID 170353334
8-bromo-5-methyl-3-[(1-methylpyrazol-3-yl)methyl]pyridazino[4,5-b]indol-4-one
CID 154681906
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
4-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1-(oxan-2-yl)indazole
CID 166146394
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
5-(2,6-difluorophenoxy)-2-(oxan-2-yl)pyridazin-3-one
CID 66875398
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one?
The IUPAC name of 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one (CID 162683507) is 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one?
The canonical SMILES for 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one is Cc1cccc(Cn2ncc3c4cc(Oc5ccc6c(cnn6C6CCCCO6)n5)ccc4n(C)c3c2=O)n1.
What is the InChIKey of 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one?
The InChIKey is CPUHQYMXTCDVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-18-6-5-7-19(32-18)17-35-29(37)28-22(15-30-35)21-14-20(9-10-24(21)34(28)2)39-26-12-11-25-23(33-26)16-31-36(25)27-8-3-4-13-38-27/h5-7,9-12,14-16,27H,3-4,8,13,17H2,1-2H3.
What are the key properties of 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one?
5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one has a molecular weight of 521.58 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(6-methyl-2-pyridinyl)methyl]-8-[1-(oxan-2-yl)pyrazolo[4,5-b]pyridin-5-yl]oxypyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 162683507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).