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

C28H37N7O3 — CID 131907315

About (7S)-7-benzyl-1'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]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'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131907315) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]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'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• PubChem CID: 131907315
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: (7S)-7-benzyl-1'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• SMILES: CC(C)c1cc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)on1
• InChI: InChI=1S/C28H37N7O3/c1-20(2)24-16-23(38-32-24)19-34-13-9-28(10-14-34)17-22-18-35(33-31-22)12-6-11-29-26(36)25(30-27(28)37)15-21-7-4-3-5-8-21/h3-5,7-8,16,18,20,25H,6,9-15,17,19H2,1-2H3,(H,29,36)(H,30,37)/t25-/m0/s1
• InChIKey: HRJYHFWBRAGFIY-VWLOTQADSA-N
• XLogP: 2.46
• TPSA: 118.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]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'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131907315) is (7S)-7-benzyl-1'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]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'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]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'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is CC(C)c1cc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)on1.

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

The InChIKey is HRJYHFWBRAGFIY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-20(2)24-16-23(38-32-24)19-34-13-9-28(10-14-34)17-22-18-35(33-31-22)12-6-11-29-26(36)25(30-27(28)37)15-21-7-4-3-5-8-21/h3-5,7-8,16,18,20,25H,6,9-15,17,19H2,1-2H3,(H,29,36)(H,30,37)/t25-/m0/s1.

What are the key properties of (7S)-7-benzyl-1'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]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'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]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 519.65 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-benzyl-1'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]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 131907315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).