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

C28H35N7O2 — CID 131917838

About (7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)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'-[(6-methyl-2-pyridinyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131917838) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)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'-[(6-methyl-2-pyridinyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• PubChem CID: 131917838
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: (7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• SMILES: Cc1cccc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)n1
• InChI: InChI=1S/C28H35N7O2/c1-21-7-5-10-23(30-21)19-34-15-11-28(12-16-34)18-24-20-35(33-32-24)14-6-13-29-26(36)25(31-27(28)37)17-22-8-3-2-4-9-22/h2-5,7-10,20,25H,6,11-19H2,1H3,(H,29,36)(H,31,37)/t25-/m0/s1
• InChIKey: PQPWUSMWLRUCBY-VWLOTQADSA-N
• XLogP: 2.05
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)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'-[(6-methyl-2-pyridinyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131917838) is (7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)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'-[(6-methyl-2-pyridinyl)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'-[(6-methyl-2-pyridinyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is Cc1cccc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)n1.

What is the InChIKey of (7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)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 PQPWUSMWLRUCBY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-21-7-5-10-23(30-21)19-34-15-11-28(12-16-34)18-24-20-35(33-32-24)14-6-13-29-26(36)25(31-27(28)37)17-22-8-3-2-4-9-22/h2-5,7-10,20,25H,6,11-19H2,1H3,(H,29,36)(H,31,37)/t25-/m0/s1.

What are the key properties of (7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)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'-[(6-methyl-2-pyridinyl)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 501.64 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-benzyl-1'-[(6-methyl-2-pyridinyl)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 131917838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).