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

C30H36N6O4 — CID 131942877

About (7S)-7-benzyl-1'-(4-methoxy-3-methylbenzoyl)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'-(4-methoxy-3-methylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131942877) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-(4-methoxy-3-methylbenzoyl)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'-(4-methoxy-3-methylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• PubChem CID: 131942877
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: (7S)-7-benzyl-1'-(4-methoxy-3-methylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• SMILES: COc1ccc(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)cc1C
• InChI: InChI=1S/C30H36N6O4/c1-21-17-23(9-10-26(21)40-2)28(38)35-15-11-30(12-16-35)19-24-20-36(34-33-24)14-6-13-31-27(37)25(32-29(30)39)18-22-7-4-3-5-8-22/h3-5,7-10,17,20,25H,6,11-16,18-19H2,1-2H3,(H,31,37)(H,32,39)/t25-/m0/s1
• InChIKey: GIZMOJBIWQOLFY-VWLOTQADSA-N
• XLogP: 2.31
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-(4-methoxy-3-methylbenzoyl)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'-(4-methoxy-3-methylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131942877) is (7S)-7-benzyl-1'-(4-methoxy-3-methylbenzoyl)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'-(4-methoxy-3-methylbenzoyl)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'-(4-methoxy-3-methylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is COc1ccc(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)cc1C.

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

The InChIKey is GIZMOJBIWQOLFY-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-21-17-23(9-10-26(21)40-2)28(38)35-15-11-30(12-16-35)19-24-20-36(34-33-24)14-6-13-31-27(37)25(32-29(30)39)18-22-7-4-3-5-8-22/h3-5,7-10,17,20,25H,6,11-16,18-19H2,1-2H3,(H,31,37)(H,32,39)/t25-/m0/s1.

What are the key properties of (7S)-7-benzyl-1'-(4-methoxy-3-methylbenzoyl)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'-(4-methoxy-3-methylbenzoyl)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 544.66 g/mol, XLogP of 2.31, 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'-(4-methoxy-3-methylbenzoyl)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 131942877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).