N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C28H35N5OS — CID 91970740

About N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970740) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• PubChem CID: 91970740
• Molecular Formula: C28H35N5OS
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.26
• IUPAC Name: N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• SMILES: Cc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5csc6ccccc56)C4)CC32)ccn1
• InChI: InChI=1S/C28H35N5OS/c1-18-13-19(10-11-29-18)27-24-14-20(8-9-25(24)31-32-27)28(34)30-22-5-4-12-33(16-22)15-21-17-35-26-7-3-2-6-23(21)26/h2-3,6-7,10-11,13,17,20,22,24-25,27,31-32H,4-5,8-9,12,14-16H2,1H3,(H,30,34)/t20?,22-,24?,25?,27?/m1/s1
• InChIKey: ZOPKRCPESROUIS-SBANCMRCSA-N
• XLogP: 4.32
• TPSA: 69.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The IUPAC name of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970740) is N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

What is the SMILES notation for N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The canonical SMILES for N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5csc6ccccc56)C4)CC32)ccn1.

What is the InChIKey of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The InChIKey is ZOPKRCPESROUIS-SBANCMRCSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-18-13-19(10-11-29-18)27-24-14-20(8-9-25(24)31-32-27)28(34)30-22-5-4-12-33(16-22)15-21-17-35-26-7-3-2-6-23(21)26/h2-3,6-7,10-11,13,17,20,22,24-25,27,31-32H,4-5,8-9,12,14-16H2,1H3,(H,30,34)/t20?,22-,24?,25?,27?/m1/s1.

What are the key properties of N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 489.69 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).