5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide

C31H34N6O3 — CID 145020732

About 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide

5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide (PubChem CID 145020732) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
• PubChem CID: 145020732
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide
• SMILES: CNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4cccc(CN5[C@@H]6CC[C@H]5CC(O)C6)c4)c3)ccc21
• InChI: InChI=1S/C31H34N6O3/c1-32-31(40)36-13-11-21-15-23(8-9-28(21)36)35(2)24-10-12-33-29(18-24)34-30(39)22-5-3-4-20(14-22)19-37-25-6-7-26(37)17-27(38)16-25/h3-5,8-15,18,25-27,38H,6-7,16-17,19H2,1-2H3,(H,32,40)(H,33,34,39)/t25-,26+,27?
• InChIKey: CJXQDDZNLDNXIZ-ZVBBVAIHSA-N
• XLogP: 4.73
• TPSA: 102.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?

The IUPAC name of 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide (CID 145020732) is 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide.

What is the SMILES notation for 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?

The canonical SMILES for 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(N(C)c3ccnc(NC(=O)c4cccc(CN5[C@@H]6CC[C@H]5CC(O)C6)c4)c3)ccc21.

What is the InChIKey of 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?

The InChIKey is CJXQDDZNLDNXIZ-ZVBBVAIHSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-32-31(40)36-13-11-21-15-23(8-9-28(21)36)35(2)24-10-12-33-29(18-24)34-30(39)22-5-3-4-20(14-22)19-37-25-6-7-26(37)17-27(38)16-25/h3-5,8-15,18,25-27,38H,6-7,16-17,19H2,1-2H3,(H,32,40)(H,33,34,39)/t25-,26+,27?.

What are the key properties of 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide?

5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[3-[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]-methylamino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 145020732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).