1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone

C29H27N5O3 — CID 160737994

IUPAC1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(C(=O)CC5CCOC5)nccc4c3)c3ncccc32)cc1
InChIInChI=1S/C29H27N5O3/c1-36-23-7-4-19(5-8-23)17-34-25-3-2-12-30-28(25)29(33-34)32-22-6-9-24-21(16-22)10-13-31-27(24)26(35)15-20-11-14-37-18-20/h2-10,12-13,16,20H,11,14-15,17-18H2,1H3,(H,32,33)
InChIKeyVTPVSWPWCKYFAT-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.39
Rot. Bonds8

About 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone

1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone (PubChem CID 160737994) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone
PubChem CID160737994
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone
SMILESCOc1ccc(Cn2nc(Nc3ccc4c(C(=O)CC5CCOC5)nccc4c3)c3ncccc32)cc1
InChIInChI=1S/C29H27N5O3/c1-36-23-7-4-19(5-8-23)17-34-25-3-2-12-30-28(25)29(33-34)32-22-6-9-24-21(16-22)10-13-31-27(24)26(35)15-20-11-14-37-18-20/h2-10,12-13,16,20H,11,14-15,17-18H2,1H3,(H,32,33)
InChIKeyVTPVSWPWCKYFAT-UHFFFAOYSA-N
XLogP5.39
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone with MolForge

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Related Compounds

N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
CID 73336228
US10227343, Example 29
CID 134197820
4-methoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]benzamide
CID 122184227
N-[4-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-3-methylphenyl]pyrazine-2-carboxamide
CID 53318345
N-{[6-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]methyl}isoquinoline-1-carboxamide
CID 91893558
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide
CID 73334775
N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide
CID 89999143
N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
CID 89999164
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-(3-methylimidazol-4-yl)-1-[7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]propan-1-one
CID 121474161
N-[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-1-(trifluoromethyl)isoquinolin-6-amine
CID 134191632
1-[(3R)-3-fluoropyrrolidin-1-yl]-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine
CID 134500367
1-(3-fluoropyrrolidin-1-yl)-N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]isoquinolin-6-amine
CID 134500370

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone?
The IUPAC name of 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone (CID 160737994) is 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone.
What is the SMILES notation for 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone?
The canonical SMILES for 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone is COc1ccc(Cn2nc(Nc3ccc4c(C(=O)CC5CCOC5)nccc4c3)c3ncccc32)cc1.
What is the InChIKey of 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone?
The InChIKey is VTPVSWPWCKYFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-36-23-7-4-19(5-8-23)17-34-25-3-2-12-30-28(25)29(33-34)32-22-6-9-24-21(16-22)10-13-31-27(24)26(35)15-20-11-14-37-18-20/h2-10,12-13,16,20H,11,14-15,17-18H2,1H3,(H,32,33).
What are the key properties of 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone?
1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone has a molecular weight of 493.57 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]isoquinolin-1-yl]-2-(oxolan-3-yl)ethanone is sourced from PubChem (CID 160737994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).