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

C29H32N6O3 — CID 25144792

IUPACN-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)N4CCC(C)CC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C29H32N6O3/c1-18-11-13-35(14-12-18)29(37)31-24-10-9-19(15-22(24)28(36)34(2)3)20-16-23-26(32-33-27(23)30-17-20)21-7-5-6-8-25(21)38-4/h5-10,15-18H,11-14H2,1-4H3,(H,31,37)(H,30,32,33)
InChIKeySEFYQXKVTIXSLU-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.27
Rot. Bonds5

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

N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide (PubChem CID 25144792) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide
PubChem CID25144792
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)N4CCC(C)CC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C29H32N6O3/c1-18-11-13-35(14-12-18)29(37)31-24-10-9-19(15-22(24)28(36)34(2)3)20-16-23-26(32-33-27(23)30-17-20)21-7-5-6-8-25(21)38-4/h5-10,15-18H,11-14H2,1-4H3,(H,31,37)(H,30,32,33)
InChIKeySEFYQXKVTIXSLU-UHFFFAOYSA-N
XLogP5.27
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide?
The IUPAC name of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide (CID 25144792) is N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide is COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)N4CCC(C)CC4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide?
The InChIKey is SEFYQXKVTIXSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-18-11-13-35(14-12-18)29(37)31-24-10-9-19(15-22(24)28(36)34(2)3)20-16-23-26(32-33-27(23)30-17-20)21-7-5-6-8-25(21)38-4/h5-10,15-18H,11-14H2,1-4H3,(H,31,37)(H,30,32,33).
What are the key properties of N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide?
N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 25144792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).