4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate

C54H69ClN12O10 — CID 157188898

About 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate

4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate (PubChem CID 157188898) has the molecular formula C54H69ClN12O10 and a molecular weight of 1081.67 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate
• PubChem CID: 157188898
• Molecular Formula: C54H69ClN12O10
• Molecular Weight: 1081.67 g/mol
• Exact Mass: 1080.49
• IUPAC Name: 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cnc3c2c(C)nn3C)CC1.CCOC(=O)C1CCNCC1.Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)c(Cl)c12
• InChI: InChI=1S/C27H34N6O5.C19H20ClN5O3.C8H15NO2/c1-6-37-26(35)18-10-12-33(13-11-18)23-21(15-28-24-22(23)17(4)31-32(24)5)25(34)30-27(36)29-19-8-7-9-20(14-19)38-16(2)3;1-10(2)28-13-7-5-6-12(8-13)22-19(27)23-18(26)14-9-21-17-15(16(14)20)11(3)24-25(17)4;1-2-11-8(10)7-3-5-9-6-4-7/h7-9,14-16,18H,6,10-13H2,1-5H3,(H2,29,30,34,36);5-10H,1-4H3,(H2,22,23,26,27);7,9H,2-6H2,1H3
• InChIKey: APLOOQGFZHIHNC-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 264.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.67
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?

The IUPAC name of 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate (CID 157188898) is 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate.

What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?

The canonical SMILES for 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cnc3c2c(C)nn3C)CC1.CCOC(=O)C1CCNCC1.Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)c(Cl)c12.

What is the InChIKey of 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?

The InChIKey is APLOOQGFZHIHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5.C19H20ClN5O3.C8H15NO2/c1-6-37-26(35)18-10-12-33(13-11-18)23-21(15-28-24-22(23)17(4)31-32(24)5)25(34)30-27(36)29-19-8-7-9-20(14-19)38-16(2)3;1-10(2)28-13-7-5-6-12(8-13)22-19(27)23-18(26)14-9-21-17-15(16(14)20)11(3)24-25(17)4;1-2-11-8(10)7-3-5-9-6-4-7/h7-9,14-16,18H,6,10-13H2,1-5H3,(H2,29,30,34,36);5-10H,1-4H3,(H2,22,23,26,27);7,9H,2-6H2,1H3.

What are the key properties of 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate?

4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate has a molecular weight of 1081.67 g/mol, XLogP of 8.03, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1,3-dimethyl-N-[(3-propan-2-yloxyphenyl)carbamoyl]pyrazolo[3,4-b]pyridine-5-carboxamide;ethyl 1-[1,3-dimethyl-5-[(3-propan-2-yloxyphenyl)carbamoylcarbamoyl]pyrazolo[3,4-b]pyridin-4-yl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate is sourced from PubChem (CID 157188898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).