[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone

C55H58N12O6S — CID 167664384

About [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone

[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone (PubChem CID 167664384) has the molecular formula C55H58N12O6S and a molecular weight of 1015.21 g/mol. Its IUPAC name is [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
• PubChem CID: 167664384
• Molecular Formula: C55H58N12O6S
• Molecular Weight: 1015.21 g/mol
• Exact Mass: 1014.43
• IUPAC Name: [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
• SMILES: O=C(c1cc(C(=O)N2CCCCC2)c2cc(O)ccc2n1)N1CCC(n2cccn2)CC1.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3ccc4snnc4c3)ccc2n1)N1CCC(n2cccn2)CC1
• InChI: InChI=1S/C31H31N7O3S.C24H27N5O3/c39-30(36-12-2-1-3-13-36)25-19-28(31(40)37-15-9-22(10-16-37)38-14-4-11-32-38)33-26-7-6-23(18-24(25)26)41-20-21-5-8-29-27(17-21)34-35-42-29;30-18-5-6-21-19(15-18)20(23(31)27-10-2-1-3-11-27)16-22(26-21)24(32)28-13-7-17(8-14-28)29-12-4-9-25-29/h4-8,11,14,17-19,22H,1-3,9-10,12-13,15-16,20H2;4-6,9,12,15-17,30H,1-3,7-8,10-11,13-14H2
• InChIKey: SKKQVBOHZAVNQW-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 197.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.21
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?

The IUPAC name of [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone (CID 167664384) is [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone is O=C(c1cc(C(=O)N2CCCCC2)c2cc(O)ccc2n1)N1CCC(n2cccn2)CC1.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3ccc4snnc4c3)ccc2n1)N1CCC(n2cccn2)CC1.

What is the InChIKey of [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?

The InChIKey is SKKQVBOHZAVNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3S.C24H27N5O3/c39-30(36-12-2-1-3-13-36)25-19-28(31(40)37-15-9-22(10-16-37)38-14-4-11-32-38)33-26-7-6-23(18-24(25)26)41-20-21-5-8-29-27(17-21)34-35-42-29;30-18-5-6-21-19(15-18)20(23(31)27-10-2-1-3-11-27)16-22(26-21)24(32)28-13-7-17(8-14-28)29-12-4-9-25-29/h4-8,11,14,17-19,22H,1-3,9-10,12-13,15-16,20H2;4-6,9,12,15-17,30H,1-3,7-8,10-11,13-14H2.

What are the key properties of [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone?

[6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 1015.21 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone;[6-hydroxy-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 167664384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).