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

C28H33ClN6O2 — CID 131907994

About (7S)-7-benzyl-1'-[(2-chlorophenyl)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'-[(2-chlorophenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131907994) has the molecular formula C28H33ClN6O2 and a molecular weight of 521.07 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-[(2-chlorophenyl)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'-[(2-chlorophenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• PubChem CID: 131907994
• Molecular Formula: C28H33ClN6O2
• Molecular Weight: 521.07 g/mol
• Exact Mass: 520.24
• IUPAC Name: (7S)-7-benzyl-1'-[(2-chlorophenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• SMILES: O=C1NCCCn2cc(nn2)CC2(CCN(Cc3ccccc3Cl)CC2)C(=O)N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C28H33ClN6O2/c29-24-10-5-4-9-22(24)19-34-15-11-28(12-16-34)18-23-20-35(33-32-23)14-6-13-30-26(36)25(31-27(28)37)17-21-7-2-1-3-8-21/h1-5,7-10,20,25H,6,11-19H2,(H,30,36)(H,31,37)/t25-/m0/s1
• InChIKey: YNESMIBXRHKCBG-VWLOTQADSA-N
• XLogP: 3.00
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.07
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-[(2-chlorophenyl)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'-[(2-chlorophenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131907994) is (7S)-7-benzyl-1'-[(2-chlorophenyl)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'-[(2-chlorophenyl)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'-[(2-chlorophenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is O=C1NCCCn2cc(nn2)CC2(CCN(Cc3ccccc3Cl)CC2)C(=O)N[C@H]1Cc1ccccc1.

What is the InChIKey of (7S)-7-benzyl-1'-[(2-chlorophenyl)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 YNESMIBXRHKCBG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33ClN6O2/c29-24-10-5-4-9-22(24)19-34-15-11-28(12-16-34)18-23-20-35(33-32-23)14-6-13-30-26(36)25(31-27(28)37)17-21-7-2-1-3-8-21/h1-5,7-10,20,25H,6,11-19H2,(H,30,36)(H,31,37)/t25-/m0/s1.

What are the key properties of (7S)-7-benzyl-1'-[(2-chlorophenyl)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'-[(2-chlorophenyl)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 521.07 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-benzyl-1'-[(2-chlorophenyl)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 131907994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).