(7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

C29H38N8O3 — CID 131910935

About (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

(7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131910935) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.

Molecular Properties

• Compound Name: (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• PubChem CID: 131910935
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• SMILES: Cc1nn(CC(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c(C)c1C
• InChI: InChI=1S/C29H38N8O3/c1-20-21(2)33-37(22(20)3)19-26(38)35-14-10-29(11-15-35)17-24-18-36(34-32-24)13-7-12-30-27(39)25(31-28(29)40)16-23-8-5-4-6-9-23/h4-6,8-9,18,25H,7,10-17,19H2,1-3H3,(H,30,39)(H,31,40)/t25-/m0/s1
• InChIKey: NYGOMVAIOVMYHY-VWLOTQADSA-N
• XLogP: 1.50
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The IUPAC name of (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131910935) is (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.

What is the SMILES notation for (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The canonical SMILES for (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is Cc1nn(CC(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c(C)c1C.

What is the InChIKey of (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The InChIKey is NYGOMVAIOVMYHY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-20-21(2)33-37(22(20)3)19-26(38)35-14-10-29(11-15-35)17-24-18-36(34-32-24)13-7-12-30-27(39)25(31-28(29)40)16-23-8-5-4-6-9-23/h4-6,8-9,18,25H,7,10-17,19H2,1-3H3,(H,30,39)(H,31,40)/t25-/m0/s1.

What are the key properties of (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

(7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione has a molecular weight of 546.68 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-benzyl-1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 131910935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).