(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

C30H43N7O8S — CID 146116395

IUPAC(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
SMILESCOCc1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)NC4(CCN(Cc5ccc(S(C)(=O)=O)cc5)CC4)CC(=O)N3C2)nn1
InChIInChI=1S/C30H43N7O8S/c1-43-20-23-18-37(34-33-23)24-15-26-29(40)31-9-12-44-13-14-45-21-27(38)32-30(16-28(39)36(26)19-24)7-10-35(11-8-30)17-22-3-5-25(6-4-22)46(2,41)42/h3-6,18,24,26H,7-17,19-21H2,1-2H3,(H,31,40)(H,32,38)/t24-,26-/m0/s1
InChIKeyGVPQBAYQIWUWIW-AHWVRZQESA-N
MW661.78 g/mol
LogP-0.33
Rot. Bonds6

About (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

(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 (PubChem CID 146116395) has the molecular formula C30H43N7O8S and a molecular weight of 661.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146116395
Molecular FormulaC30H43N7O8S
Molecular Weight661.78 g/mol
Exact Mass661.29
IUPAC Name(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
SMILESCOCc1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)NC4(CCN(Cc5ccc(S(C)(=O)=O)cc5)CC4)CC(=O)N3C2)nn1
InChIInChI=1S/C30H43N7O8S/c1-43-20-23-18-37(34-33-23)24-15-26-29(40)31-9-12-44-13-14-45-21-27(38)32-30(16-28(39)36(26)19-24)7-10-35(11-8-30)17-22-3-5-25(6-4-22)46(2,41)42/h3-6,18,24,26H,7-17,19-21H2,1-2H3,(H,31,40)(H,32,38)/t24-,26-/m0/s1
InChIKeyGVPQBAYQIWUWIW-AHWVRZQESA-N
XLogP-0.33
TPSA174.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(15S,17S)-17-[4-(methoxymethyl)triazol-1-yl]-4-(1-propan-2-ylpiperidin-4-yl)-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
CID 146116363
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
(1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
CID 146116314
(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
(1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
CID 146116306
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCc1cn([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-(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?
The InChIKey is GVPQBAYQIWUWIW-AHWVRZQESA-N. The full InChI is InChI=1S/C30H43N7O8S/c1-43-20-23-18-37(34-33-23)24-15-26-29(40)31-9-12-44-13-14-45-21-27(38)32-30(16-28(39)36(26)19-24)7-10-35(11-8-30)17-22-3-5-25(6-4-22)46(2,41)42/h3-6,18,24,26H,7-17,19-21H2,1-2H3,(H,31,40)(H,32,38)/t24-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 661.78 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146116395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).