(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

C29H41N7O6 — CID 146116385

IUPAC(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
SMILESCOCc1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)NC4(CCN(Cc5ccccc5)CC4)CC(=O)N3C2)nn1
InChIInChI=1S/C29H41N7O6/c1-40-20-23-18-36(33-32-23)24-15-25-28(39)30-9-12-41-13-14-42-21-26(37)31-29(16-27(38)35(25)19-24)7-10-34(11-8-29)17-22-5-3-2-4-6-22/h2-6,18,24-25H,7-17,19-21H2,1H3,(H,30,39)(H,31,37)/t24-,25-/m0/s1
InChIKeyLMGVOZYPMXKJNY-DQEYMECFSA-N
MW583.69 g/mol
LogP0.27
Rot. Bonds5

About (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

(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 (PubChem CID 146116385) has the molecular formula C29H41N7O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146116385
Molecular FormulaC29H41N7O6
Molecular Weight583.69 g/mol
Exact Mass583.31
IUPAC Name(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
SMILESCOCc1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)NC4(CCN(Cc5ccccc5)CC4)CC(=O)N3C2)nn1
InChIInChI=1S/C29H41N7O6/c1-40-20-23-18-36(33-32-23)24-15-25-28(39)30-9-12-41-13-14-42-21-26(37)31-29(16-27(38)35(25)19-24)7-10-34(11-8-29)17-22-5-3-2-4-6-22/h2-6,18,24-25H,7-17,19-21H2,1H3,(H,30,39)(H,31,37)/t24-,25-/m0/s1
InChIKeyLMGVOZYPMXKJNY-DQEYMECFSA-N
XLogP0.27
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 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)-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
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
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
(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
(16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
CID 154813317
9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane
CID 159371216
10-benzyl-1,4-dioxa-7,10,13-triazacyclopentadecane-6,14-dione
CID 10088312
(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
(8S,9aS)-1'-[(3-methoxyphenyl)methyl]-8-[methyl-(1-methylpiperidin-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979209

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCc1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)NC4(CCN(Cc5ccccc5)CC4)CC(=O)N3C2)nn1.
What is the InChIKey of (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?
The InChIKey is LMGVOZYPMXKJNY-DQEYMECFSA-N. The full InChI is InChI=1S/C29H41N7O6/c1-40-20-23-18-36(33-32-23)24-15-25-28(39)30-9-12-41-13-14-42-21-26(37)31-29(16-27(38)35(25)19-24)7-10-34(11-8-29)17-22-5-3-2-4-6-22/h2-6,18,24-25H,7-17,19-21H2,1H3,(H,30,39)(H,31,37)/t24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 583.69 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146116385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).