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

C27H36N6O3 — CID 131942428

About (7S)-7-benzyl-1'-(cyclopentanecarbonyl)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'-(cyclopentanecarbonyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131942428) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-(cyclopentanecarbonyl)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'-(cyclopentanecarbonyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• PubChem CID: 131942428
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: (7S)-7-benzyl-1'-(cyclopentanecarbonyl)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)C3CCCC3)CC2)C(=O)N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C27H36N6O3/c34-24-23(17-20-7-2-1-3-8-20)29-26(36)27(18-22-19-33(31-30-22)14-6-13-28-24)11-15-32(16-12-27)25(35)21-9-4-5-10-21/h1-3,7-8,19,21,23H,4-6,9-18H2,(H,28,34)(H,29,36)/t23-/m0/s1
• InChIKey: YGBGCZKHDJWFNQ-QHCPKHFHSA-N
• XLogP: 1.87
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-(cyclopentanecarbonyl)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'-(cyclopentanecarbonyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131942428) is (7S)-7-benzyl-1'-(cyclopentanecarbonyl)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'-(cyclopentanecarbonyl)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'-(cyclopentanecarbonyl)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)C3CCCC3)CC2)C(=O)N[C@H]1Cc1ccccc1.

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

The InChIKey is YGBGCZKHDJWFNQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N6O3/c34-24-23(17-20-7-2-1-3-8-20)29-26(36)27(18-22-19-33(31-30-22)14-6-13-28-24)11-15-32(16-12-27)25(35)21-9-4-5-10-21/h1-3,7-8,19,21,23H,4-6,9-18H2,(H,28,34)(H,29,36)/t23-/m0/s1.

What are the key properties of (7S)-7-benzyl-1'-(cyclopentanecarbonyl)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'-(cyclopentanecarbonyl)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 492.62 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-benzyl-1'-(cyclopentanecarbonyl)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 131942428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).