1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride

C29H40ClN7O3 — CID 22282152

IUPAC1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride
SMILESCc1nn(C)c2nc(N3CCC(N4CCCCC4)CC3)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIInChI=1S/C29H39N7O3.ClH/c1-19(2)39-23-10-8-9-21(17-23)30-29(38)32-28(37)25-18-24-20(3)33-34(4)26(24)31-27(25)36-15-11-22(12-16-36)35-13-6-5-7-14-35;/h8-10,17-19,22H,5-7,11-16H2,1-4H3,(H2,30,32,37,38);1H
InChIKeyMUVXHTIJYKFUKX-UHFFFAOYSA-N
MW570.14 g/mol
LogP4.90
Rot. Bonds6

About 1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride

1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride (PubChem CID 22282152) has the molecular formula C29H40ClN7O3 and a molecular weight of 570.14 g/mol. Its IUPAC name is 1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride
PubChem CID22282152
Molecular FormulaC29H40ClN7O3
Molecular Weight570.14 g/mol
Exact Mass569.29
IUPAC Name1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride
SMILESCc1nn(C)c2nc(N3CCC(N4CCCCC4)CC3)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIInChI=1S/C29H39N7O3.ClH/c1-19(2)39-23-10-8-9-21(17-23)30-29(38)32-28(37)25-18-24-20(3)33-34(4)26(24)31-27(25)36-15-11-22(12-16-36)35-13-6-5-7-14-35;/h8-10,17-19,22H,5-7,11-16H2,1-4H3,(H2,30,32,37,38);1H
InChIKeyMUVXHTIJYKFUKX-UHFFFAOYSA-N
XLogP4.90
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.14
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride?
The IUPAC name of 1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride (CID 22282152) is 1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride?
The canonical SMILES for 1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride is Cc1nn(C)c2nc(N3CCC(N4CCCCC4)CC3)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl.
What is the InChIKey of 1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride?
The InChIKey is MUVXHTIJYKFUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O3.ClH/c1-19(2)39-23-10-8-9-21(17-23)30-29(38)32-28(37)25-18-24-20(3)33-34(4)26(24)31-27(25)36-15-11-22(12-16-36)35-13-6-5-7-14-35;/h8-10,17-19,22H,5-7,11-16H2,1-4H3,(H2,30,32,37,38);1H.
What are the key properties of 1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride?
1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride has a molecular weight of 570.14 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;hydrochloride is sourced from PubChem (CID 22282152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).