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

C28H33N7O3S — CID 131910962

About (7S)-7-benzyl-1'-(2-pyridin-2-ylsulfanylacetyl)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-pyridin-2-ylsulfanylacetyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131910962) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-(2-pyridin-2-ylsulfanylacetyl)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-pyridin-2-ylsulfanylacetyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• PubChem CID: 131910962
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: (7S)-7-benzyl-1'-(2-pyridin-2-ylsulfanylacetyl)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(C(=O)CSc3ccccn3)CC2)C(=O)N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C28H33N7O3S/c36-25(20-39-24-9-4-5-12-29-24)34-15-10-28(11-16-34)18-22-19-35(33-32-22)14-6-13-30-26(37)23(31-27(28)38)17-21-7-2-1-3-8-21/h1-5,7-9,12,19,23H,6,10-11,13-18,20H2,(H,30,37)(H,31,38)/t23-/m0/s1
• InChIKey: ITEDEOMHTISWMO-QHCPKHFHSA-N
• XLogP: 1.86
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-(2-pyridin-2-ylsulfanylacetyl)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-pyridin-2-ylsulfanylacetyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131910962) is (7S)-7-benzyl-1'-(2-pyridin-2-ylsulfanylacetyl)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-pyridin-2-ylsulfanylacetyl)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-pyridin-2-ylsulfanylacetyl)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(C(=O)CSc3ccccn3)CC2)C(=O)N[C@H]1Cc1ccccc1.

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

The InChIKey is ITEDEOMHTISWMO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33N7O3S/c36-25(20-39-24-9-4-5-12-29-24)34-15-10-28(11-16-34)18-22-19-35(33-32-22)14-6-13-30-26(37)23(31-27(28)38)17-21-7-2-1-3-8-21/h1-5,7-9,12,19,23H,6,10-11,13-18,20H2,(H,30,37)(H,31,38)/t23-/m0/s1.

What are the key properties of (7S)-7-benzyl-1'-(2-pyridin-2-ylsulfanylacetyl)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-pyridin-2-ylsulfanylacetyl)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 547.69 g/mol, XLogP of 1.86, 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'-(2-pyridin-2-ylsulfanylacetyl)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 131910962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).