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

C30H36N6O3 — CID 131924221

IUPAC(7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
SMILESCc1cc(C)cc(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c1
InChIInChI=1S/C30H36N6O3/c1-21-15-22(2)17-24(16-21)28(38)35-13-9-30(10-14-35)19-25-20-36(34-33-25)12-6-11-31-27(37)26(32-29(30)39)18-23-7-4-3-5-8-23/h3-5,7-8,15-17,20,26H,6,9-14,18-19H2,1-2H3,(H,31,37)(H,32,39)/t26-/m0/s1
InChIKeyDAYLVGIONAQQDP-SANMLTNESA-N
MW528.66 g/mol
LogP2.61
Rot. Bonds3

About (7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)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'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131924221) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)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'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
PubChem CID131924221
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name(7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
SMILESCc1cc(C)cc(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c1
InChIInChI=1S/C30H36N6O3/c1-21-15-22(2)17-24(16-21)28(38)35-13-9-30(10-14-35)19-25-20-36(34-33-25)12-6-11-31-27(37)26(32-29(30)39)18-23-7-4-3-5-8-23/h3-5,7-8,15-17,20,26H,6,9-14,18-19H2,1-2H3,(H,31,37)(H,32,39)/t26-/m0/s1
InChIKeyDAYLVGIONAQQDP-SANMLTNESA-N
XLogP2.61
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)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'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131924221) is (7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)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'-(3,5-dimethylbenzoyl)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'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is Cc1cc(C)cc(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c1.
What is the InChIKey of (7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
The InChIKey is DAYLVGIONAQQDP-SANMLTNESA-N. The full InChI is InChI=1S/C30H36N6O3/c1-21-15-22(2)17-24(16-21)28(38)35-13-9-30(10-14-35)19-25-20-36(34-33-25)12-6-11-31-27(37)26(32-29(30)39)18-23-7-4-3-5-8-23/h3-5,7-8,15-17,20,26H,6,9-14,18-19H2,1-2H3,(H,31,37)(H,32,39)/t26-/m0/s1.
What are the key properties of (7S)-7-benzyl-1'-(3,5-dimethylbenzoyl)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'-(3,5-dimethylbenzoyl)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 528.66 g/mol, XLogP of 2.61, 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'-(3,5-dimethylbenzoyl)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 131924221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).