(1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate

C30H34N6O4 — CID 25144922

IUPAC(1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate
SMILESCCN1CCCC(OC(=O)Nc2ccc(-c3cnc4n[nH]c(-c5ccccc5OC)c4c3)cc2C(=O)N(C)C)C1
InChIInChI=1S/C30H34N6O4/c1-5-36-14-8-9-21(18-36)40-30(38)32-25-13-12-19(15-23(25)29(37)35(2)3)20-16-24-27(33-34-28(24)31-17-20)22-10-6-7-11-26(22)39-4/h6-7,10-13,15-17,21H,5,8-9,14,18H2,1-4H3,(H,32,38)(H,31,33,34)
InChIKeyPCZPUUNMXOMMQY-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.04
Rot. Bonds7

About (1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate

(1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate (PubChem CID 25144922) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is (1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Name(1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate
PubChem CID25144922
Molecular FormulaC30H34N6O4
Molecular Weight542.64 g/mol
Exact Mass542.26
IUPAC Name(1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate
SMILESCCN1CCCC(OC(=O)Nc2ccc(-c3cnc4n[nH]c(-c5ccccc5OC)c4c3)cc2C(=O)N(C)C)C1
InChIInChI=1S/C30H34N6O4/c1-5-36-14-8-9-21(18-36)40-30(38)32-25-13-12-19(15-23(25)29(37)35(2)3)20-16-24-27(33-34-28(24)31-17-20)22-10-6-7-11-26(22)39-4/h6-7,10-13,15-17,21H,5,8-9,14,18H2,1-4H3,(H,32,38)(H,31,33,34)
InChIKeyPCZPUUNMXOMMQY-UHFFFAOYSA-N
XLogP5.04
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
The IUPAC name of (1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate (CID 25144922) is (1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate.
What is the SMILES notation for (1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
The canonical SMILES for (1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate is CCN1CCCC(OC(=O)Nc2ccc(-c3cnc4n[nH]c(-c5ccccc5OC)c4c3)cc2C(=O)N(C)C)C1.
What is the InChIKey of (1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
The InChIKey is PCZPUUNMXOMMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-5-36-14-8-9-21(18-36)40-30(38)32-25-13-12-19(15-23(25)29(37)35(2)3)20-16-24-27(33-34-28(24)31-17-20)22-10-6-7-11-26(22)39-4/h6-7,10-13,15-17,21H,5,8-9,14,18H2,1-4H3,(H,32,38)(H,31,33,34).
What are the key properties of (1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
(1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate has a molecular weight of 542.64 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-3-yl) N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate is sourced from PubChem (CID 25144922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).