7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide

C28H35N5O3 — CID 67404110

About 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide

7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide (PubChem CID 67404110) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide.

Molecular Properties

• Compound Name: 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide
• PubChem CID: 67404110
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide
• SMILES: Cc1c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)N3CCN(C)CC3)cn2)ccc2c1OCC2
• InChI: InChI=1S/C28H35N5O3/c1-18-24(7-3-19-9-14-36-26(18)19)27(34)30-21-15-22-5-6-23(16-21)33(22)25-8-4-20(17-29-25)28(35)32-12-10-31(2)11-13-32/h3-4,7-8,17,21-23H,5-6,9-16H2,1-2H3,(H,30,34)/t21?,22-,23+
• InChIKey: IOQKTZFFSKOIBH-NOTZXAQLSA-N
• XLogP: 2.64
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide?

The IUPAC name of 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide (CID 67404110) is 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide.

What is the SMILES notation for 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide?

The canonical SMILES for 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide is Cc1c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)N3CCN(C)CC3)cn2)ccc2c1OCC2.

What is the InChIKey of 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide?

The InChIKey is IOQKTZFFSKOIBH-NOTZXAQLSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-18-24(7-3-19-9-14-36-26(18)19)27(34)30-21-15-22-5-6-23(16-21)33(22)25-8-4-20(17-29-25)28(35)32-12-10-31(2)11-13-32/h3-4,7-8,17,21-23H,5-6,9-16H2,1-2H3,(H,30,34)/t21?,22-,23+.

What are the key properties of 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide?

7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-N-[(1S,5R)-8-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,3-dihydro-1-benzofuran-6-carboxamide is sourced from PubChem (CID 67404110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).