6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide

C28H26N6O3 — CID 134280625

IUPAC6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(C(=O)NC5CCOC5)nccc4c3)c3ncccc32)cc1
InChIInChI=1S/C28H26N6O3/c1-36-22-7-4-18(5-8-22)16-34-24-3-2-12-29-26(24)27(33-34)31-20-6-9-23-19(15-20)10-13-30-25(23)28(35)32-21-11-14-37-17-21/h2-10,12-13,15,21H,11,14,16-17H2,1H3,(H,31,33)(H,32,35)
InChIKeyAUIQLEHQIOCWNA-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.30
Rot. Bonds7

About 6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide

6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide (PubChem CID 134280625) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide.

Molecular Properties

Compound Name6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide
PubChem CID134280625
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(C(=O)NC5CCOC5)nccc4c3)c3ncccc32)cc1
InChIInChI=1S/C28H26N6O3/c1-36-22-7-4-18(5-8-22)16-34-24-3-2-12-29-26(24)27(33-34)31-20-6-9-23-19(15-20)10-13-30-25(23)28(35)32-21-11-14-37-17-21/h2-10,12-13,15,21H,11,14,16-17H2,1H3,(H,31,33)(H,32,35)
InChIKeyAUIQLEHQIOCWNA-UHFFFAOYSA-N
XLogP4.30
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide?
The IUPAC name of 6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide (CID 134280625) is 6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide.
What is the SMILES notation for 6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide?
The canonical SMILES for 6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide is COc1ccc(Cn2nc(Nc3ccc4c(C(=O)NC5CCOC5)nccc4c3)c3ncccc32)cc1.
What is the InChIKey of 6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide?
The InChIKey is AUIQLEHQIOCWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-36-22-7-4-18(5-8-22)16-34-24-3-2-12-29-26(24)27(33-34)31-20-6-9-23-19(15-20)10-13-30-25(23)28(35)32-21-11-14-37-17-21/h2-10,12-13,15,21H,11,14,16-17H2,1H3,(H,31,33)(H,32,35).
What are the key properties of 6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide?
6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-N-(oxolan-3-yl)isoquinoline-1-carboxamide is sourced from PubChem (CID 134280625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).