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

C30H36N6O4 — CID 131899110

IUPAC(7S)-7-benzyl-1'-(2-ethoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
SMILESCCOc1ccccc1C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C30H36N6O4/c1-2-40-26-12-7-6-11-24(26)28(38)35-17-13-30(14-18-35)20-23-21-36(34-33-23)16-8-15-31-27(37)25(32-29(30)39)19-22-9-4-3-5-10-22/h3-7,9-12,21,25H,2,8,13-20H2,1H3,(H,31,37)(H,32,39)/t25-/m0/s1
InChIKeyNOTGNCDYTKMGIK-VWLOTQADSA-N
MW544.66 g/mol
LogP2.39
Rot. Bonds5

About (7S)-7-benzyl-1'-(2-ethoxybenzoyl)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-ethoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131899110) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-(2-ethoxybenzoyl)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-ethoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
PubChem CID131899110
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name(7S)-7-benzyl-1'-(2-ethoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
SMILESCCOc1ccccc1C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C30H36N6O4/c1-2-40-26-12-7-6-11-24(26)28(38)35-17-13-30(14-18-35)20-23-21-36(34-33-23)16-8-15-31-27(37)25(32-29(30)39)19-22-9-4-3-5-10-22/h3-7,9-12,21,25H,2,8,13-20H2,1H3,(H,31,37)(H,32,39)/t25-/m0/s1
InChIKeyNOTGNCDYTKMGIK-VWLOTQADSA-N
XLogP2.39
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-7-benzyl-1'-(2-ethoxybenzoyl)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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Related Compounds

(2~{s},4~{s})-1-[4-(Aminomethyl)-3-Methoxy-Phenyl]carbonyl-4-(4-Cyclopropyl-1,2,3-Triazol-1-Yl)-~{n}-[(1~{s},2~{r})-2-Phenylcyclohexyl]pyrrolidine-2-Carboxamide
CID 121488127
N-ethyl-3-(1-methyltriazol-4-yl)-4-[(1S)-1-phenylethoxy]benzamide
CID 155818569
(2S)-N-hydroxy-4-methyl-2-[[1-[(2-phenylmethoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]pentanamide
CID 145952863
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
CID 146680900
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 155531857
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 155546465
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 155554542
N-[5-methyl-2-[1-(2-morpholin-4-ylethyl)triazol-4-yl]phenyl]-4-oxochromene-2-carboxamide
CID 162646858
4-(benzyloxy)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
CID 164614619
N-ethyl-4-[(2-methoxyphenyl)methoxy]-3-(1-methyltriazol-4-yl)benzamide
CID 164616391
N-ethyl-2-[(2-methoxyphenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164623537
N-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-ethoxybenzamide
CID 5187164

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-(2-ethoxybenzoyl)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-ethoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131899110) is (7S)-7-benzyl-1'-(2-ethoxybenzoyl)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-ethoxybenzoyl)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-ethoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is CCOc1ccccc1C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O.
What is the InChIKey of (7S)-7-benzyl-1'-(2-ethoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
The InChIKey is NOTGNCDYTKMGIK-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-2-40-26-12-7-6-11-24(26)28(38)35-17-13-30(14-18-35)20-23-21-36(34-33-23)16-8-15-31-27(37)25(32-29(30)39)19-22-9-4-3-5-10-22/h3-7,9-12,21,25H,2,8,13-20H2,1H3,(H,31,37)(H,32,39)/t25-/m0/s1.
What are the key properties of (7S)-7-benzyl-1'-(2-ethoxybenzoyl)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-ethoxybenzoyl)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 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-benzyl-1'-(2-ethoxybenzoyl)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 131899110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).