(16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione

C32H47N7O7S — CID 146116393

IUPAC(16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
SMILESCC(C)(C)c1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)NC4(CCN(Cc5ccc(S(C)(=O)=O)cc5)CC4)CC(=O)N3C2)nn1
InChIInChI=1S/C32H47N7O7S/c1-31(2,3)27-21-39(36-35-27)24-17-26-30(42)33-11-14-45-15-16-46-22-28(40)34-32(18-29(41)38(26)20-24)9-12-37(13-10-32)19-23-5-7-25(8-6-23)47(4,43)44/h5-8,21,24,26H,9-20,22H2,1-4H3,(H,33,42)(H,34,40)/t24-,26-/m0/s1
InChIKeyGNFGXOORWPBCFU-AHWVRZQESA-N
MW673.84 g/mol
LogP0.83
Rot. Bonds4

About (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione

(16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione (PubChem CID 146116393) has the molecular formula C32H47N7O7S and a molecular weight of 673.84 g/mol. Its IUPAC name is (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione.

Molecular Properties

Compound Name(16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
PubChem CID146116393
Molecular FormulaC32H47N7O7S
Molecular Weight673.84 g/mol
Exact Mass673.33
IUPAC Name(16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
SMILESCC(C)(C)c1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)NC4(CCN(Cc5ccc(S(C)(=O)=O)cc5)CC4)CC(=O)N3C2)nn1
InChIInChI=1S/C32H47N7O7S/c1-31(2,3)27-21-39(36-35-27)24-17-26-30(42)33-11-14-45-15-16-46-22-28(40)34-32(18-29(41)38(26)20-24)9-12-37(13-10-32)19-23-5-7-25(8-6-23)47(4,43)44/h5-8,21,24,26H,9-20,22H2,1-4H3,(H,33,42)(H,34,40)/t24-,26-/m0/s1
InChIKeyGNFGXOORWPBCFU-AHWVRZQESA-N
XLogP0.83
TPSA165.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.84
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione with MolForge

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Related Compounds

(16S,18S)-18-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116395
(16S,18S)-1'-benzyl-18-[4-(methoxymethyl)triazol-1-yl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116385
18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116717
3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116708
3-benzyl-18-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116709
(16S,18R)-18-amino-1'-(4-fluorobenzoyl)spiro[8,11-dioxa-1,5,14-triazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
CID 146116654
(8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979188
(8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979119
4-[[(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1,5-dioxospiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1'-yl]methyl]benzonitrile
CID 155979146
4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
CID 58974928
3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide
CID 154884299
(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(4-methyl-3-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979029

Frequently Asked Questions

What is the IUPAC name of (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione?
The IUPAC name of (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione (CID 146116393) is (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione.
What is the SMILES notation for (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione?
The canonical SMILES for (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione is CC(C)(C)c1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)NC4(CCN(Cc5ccc(S(C)(=O)=O)cc5)CC4)CC(=O)N3C2)nn1.
What is the InChIKey of (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione?
The InChIKey is GNFGXOORWPBCFU-AHWVRZQESA-N. The full InChI is InChI=1S/C32H47N7O7S/c1-31(2,3)27-21-39(36-35-27)24-17-26-30(42)33-11-14-45-15-16-46-22-28(40)34-32(18-29(41)38(26)20-24)9-12-37(13-10-32)19-23-5-7-25(8-6-23)47(4,43)44/h5-8,21,24,26H,9-20,22H2,1-4H3,(H,33,42)(H,34,40)/t24-,26-/m0/s1.
What are the key properties of (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione?
(16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione has a molecular weight of 673.84 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione is sourced from PubChem (CID 146116393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).