5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

C53H64N10O4 — CID 165116095

About 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (PubChem CID 165116095) has the molecular formula C53H64N10O4 and a molecular weight of 905.16 g/mol. Its IUPAC name is 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
• PubChem CID: 165116095
• Molecular Formula: C53H64N10O4
• Molecular Weight: 905.16 g/mol
• Exact Mass: 904.51
• IUPAC Name: 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
• SMILES: COc1ccc([C@@H](C)NC(=O)c2cc(N3CCNCC3)ccc2C)cc1-c1cnn(Cc2cc(C)c(C(=O)N[C@H](C)c3ccc(OC)c(-c4cnn(C)c4)c3)cc2N2CCC3(CC2)CNC3)c1
• InChI: InChI=1S/C53H64N10O4/c1-34-8-11-43(61-20-16-54-17-21-61)25-44(34)51(64)58-36(3)39-10-13-50(67-7)47(24-39)42-28-57-63(31-42)30-40-22-35(2)45(26-48(40)62-18-14-53(15-19-62)32-55-33-53)52(65)59-37(4)38-9-12-49(66-6)46(23-38)41-27-56-60(5)29-41/h8-13,22-29,31,36-37,54-55H,14-21,30,32-33H2,1-7H3,(H,58,64)(H,59,65)/t36-,37-/m1/s1
• InChIKey: HSESTSRMCHEVCM-FZNHDDJXSA-N
• XLogP: 7.21
• TPSA: 142.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.16
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The IUPAC name of 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (CID 165116095) is 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

What is the SMILES notation for 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The canonical SMILES for 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is COc1ccc([C@@H](C)NC(=O)c2cc(N3CCNCC3)ccc2C)cc1-c1cnn(Cc2cc(C)c(C(=O)N[C@H](C)c3ccc(OC)c(-c4cnn(C)c4)c3)cc2N2CCC3(CC2)CNC3)c1.

What is the InChIKey of 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The InChIKey is HSESTSRMCHEVCM-FZNHDDJXSA-N. The full InChI is InChI=1S/C53H64N10O4/c1-34-8-11-43(61-20-16-54-17-21-61)25-44(34)51(64)58-36(3)39-10-13-50(67-7)47(24-39)42-28-57-63(31-42)30-40-22-35(2)45(26-48(40)62-18-14-53(15-19-62)32-55-33-53)52(65)59-37(4)38-9-12-49(66-6)46(23-38)41-27-56-60(5)29-41/h8-13,22-29,31,36-37,54-55H,14-21,30,32-33H2,1-7H3,(H,58,64)(H,59,65)/t36-,37-/m1/s1.

What are the key properties of 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide has a molecular weight of 905.16 g/mol, XLogP of 7.21, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,7-diazaspiro[3.5]nonan-7-yl)-4-[[4-[2-methoxy-5-[(1R)-1-[(2-methyl-5-piperazin-1-ylbenzoyl)amino]ethyl]phenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 165116095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).