(16S,18S)-18-[4-(cyclohexylmethyl)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

C35H51N7O7S — CID 146116397

IUPAC(16S,18S)-18-[4-(cyclohexylmethyl)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
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(CC5CCCCC5)nn4)C[C@H]2C(=O)NCCOCCOCC(=O)N3)cc1
InChIInChI=1S/C35H51N7O7S/c1-50(46,47)30-9-7-27(8-10-30)22-40-14-11-35(12-15-40)21-33(44)41-24-29(42-23-28(38-39-42)19-26-5-3-2-4-6-26)20-31(41)34(45)36-13-16-48-17-18-49-25-32(43)37-35/h7-10,23,26,29,31H,2-6,11-22,24-25H2,1H3,(H,36,45)(H,37,43)/t29-,31-/m0/s1
InChIKeyCQWOYRYVEZZCKU-SMCANUKXSA-N
MW713.90 g/mol
LogP1.65
Rot. Bonds6

About (16S,18S)-18-[4-(cyclohexylmethyl)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-(cyclohexylmethyl)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 146116397) has the molecular formula C35H51N7O7S and a molecular weight of 713.90 g/mol. Its IUPAC name is (16S,18S)-18-[4-(cyclohexylmethyl)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-(cyclohexylmethyl)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 CID146116397
Molecular FormulaC35H51N7O7S
Molecular Weight713.90 g/mol
Exact Mass713.36
IUPAC Name(16S,18S)-18-[4-(cyclohexylmethyl)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
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(CC5CCCCC5)nn4)C[C@H]2C(=O)NCCOCCOCC(=O)N3)cc1
InChIInChI=1S/C35H51N7O7S/c1-50(46,47)30-9-7-27(8-10-30)22-40-14-11-35(12-15-40)21-33(44)41-24-29(42-23-28(38-39-42)19-26-5-3-2-4-6-26)20-31(41)34(45)36-13-16-48-17-18-49-25-32(43)37-35/h7-10,23,26,29,31H,2-6,11-22,24-25H2,1H3,(H,36,45)(H,37,43)/t29-,31-/m0/s1
InChIKeyCQWOYRYVEZZCKU-SMCANUKXSA-N
XLogP1.65
TPSA165.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.90
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (16S,18S)-18-[4-(cyclohexylmethyl)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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Frequently Asked Questions

What is the IUPAC name of (16S,18S)-18-[4-(cyclohexylmethyl)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-(cyclohexylmethyl)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 146116397) is (16S,18S)-18-[4-(cyclohexylmethyl)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-(cyclohexylmethyl)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-(cyclohexylmethyl)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 CS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(CC5CCCCC5)nn4)C[C@H]2C(=O)NCCOCCOCC(=O)N3)cc1.
What is the InChIKey of (16S,18S)-18-[4-(cyclohexylmethyl)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 CQWOYRYVEZZCKU-SMCANUKXSA-N. The full InChI is InChI=1S/C35H51N7O7S/c1-50(46,47)30-9-7-27(8-10-30)22-40-14-11-35(12-15-40)21-33(44)41-24-29(42-23-28(38-39-42)19-26-5-3-2-4-6-26)20-31(41)34(45)36-13-16-48-17-18-49-25-32(43)37-35/h7-10,23,26,29,31H,2-6,11-22,24-25H2,1H3,(H,36,45)(H,37,43)/t29-,31-/m0/s1.
What are the key properties of (16S,18S)-18-[4-(cyclohexylmethyl)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-(cyclohexylmethyl)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 713.90 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,18S)-18-[4-(cyclohexylmethyl)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 146116397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).