3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

C30H31N7O2 — CID 56941640

About 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 56941640) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 56941640
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: Cc1nc2cc(-c3n[nH]c4c3CN(C(=O)NC3CCCN(Cc5ccnc6ccccc56)C3)CC4)ccc2o1
• InChI: InChI=1S/C30H31N7O2/c1-19-32-27-15-20(8-9-28(27)39-19)29-24-18-37(14-11-26(24)34-35-29)30(38)33-22-5-4-13-36(17-22)16-21-10-12-31-25-7-3-2-6-23(21)25/h2-3,6-10,12,15,22H,4-5,11,13-14,16-18H2,1H3,(H,33,38)(H,34,35)
• InChIKey: BSMTYJYDQNKEHJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 103.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 56941640) is 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is Cc1nc2cc(-c3n[nH]c4c3CN(C(=O)NC3CCCN(Cc5ccnc6ccccc56)C3)CC4)ccc2o1.

What is the InChIKey of 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is BSMTYJYDQNKEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-19-32-27-15-20(8-9-28(27)39-19)29-24-18-37(14-11-26(24)34-35-29)30(38)33-22-5-4-13-36(17-22)16-21-10-12-31-25-7-3-2-6-23(21)25/h2-3,6-10,12,15,22H,4-5,11,13-14,16-18H2,1H3,(H,33,38)(H,34,35).

What are the key properties of 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?

3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methyl-1,3-benzoxazol-5-yl)-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 56941640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).