(6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione

C34H48N8O6S — CID 154813230

IUPAC(6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
SMILESCOCc1cn([C@H]2C[C@H]3C(=O)N4CCC(CC4)N4CCC[C@H]4C(=O)NC4(CCN(Cc5ccc(S(C)(=O)=O)cc5)CC4)CC(=O)N3C2)nn1
InChIInChI=1S/C34H48N8O6S/c1-48-23-25-21-42(37-36-25)27-18-30-33(45)39-14-9-26(10-15-39)40-13-3-4-29(40)32(44)35-34(19-31(43)41(30)22-27)11-16-38(17-12-34)20-24-5-7-28(8-6-24)49(2,46)47/h5-8,21,26-27,29-30H,3-4,9-20,22-23H2,1-2H3,(H,35,44)/t27-,29-,30-/m0/s1
InChIKeyNDOYKSJFTYNOSL-BKHJTQGXSA-N
MW696.88 g/mol
LogP0.98
Rot. Bonds6

About (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione

(6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione (PubChem CID 154813230) has the molecular formula C34H48N8O6S and a molecular weight of 696.88 g/mol. Its IUPAC name is (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione.

Molecular Properties

Compound Name(6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
PubChem CID154813230
Molecular FormulaC34H48N8O6S
Molecular Weight696.88 g/mol
Exact Mass696.34
IUPAC Name(6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
SMILESCOCc1cn([C@H]2C[C@H]3C(=O)N4CCC(CC4)N4CCC[C@H]4C(=O)NC4(CCN(Cc5ccc(S(C)(=O)=O)cc5)CC4)CC(=O)N3C2)nn1
InChIInChI=1S/C34H48N8O6S/c1-48-23-25-21-42(37-36-25)27-18-30-33(45)39-14-9-26(10-15-39)40-13-3-4-29(40)32(44)35-34(19-31(43)41(30)22-27)11-16-38(17-12-34)20-24-5-7-28(8-6-24)49(2,46)47/h5-8,21,26-27,29-30H,3-4,9-20,22-23H2,1-2H3,(H,35,44)/t27-,29-,30-/m0/s1
InChIKeyNDOYKSJFTYNOSL-BKHJTQGXSA-N
XLogP0.98
TPSA150.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
The IUPAC name of (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione (CID 154813230) is (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione.
What is the SMILES notation for (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
The canonical SMILES for (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione is COCc1cn([C@H]2C[C@H]3C(=O)N4CCC(CC4)N4CCC[C@H]4C(=O)NC4(CCN(Cc5ccc(S(C)(=O)=O)cc5)CC4)CC(=O)N3C2)nn1.
What is the InChIKey of (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
The InChIKey is NDOYKSJFTYNOSL-BKHJTQGXSA-N. The full InChI is InChI=1S/C34H48N8O6S/c1-48-23-25-21-42(37-36-25)27-18-30-33(45)39-14-9-26(10-15-39)40-13-3-4-29(40)32(44)35-34(19-31(43)41(30)22-27)11-16-38(17-12-34)20-24-5-7-28(8-6-24)49(2,46)47/h5-8,21,26-27,29-30H,3-4,9-20,22-23H2,1-2H3,(H,35,44)/t27-,29-,30-/m0/s1.
What are the key properties of (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
(6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione has a molecular weight of 696.88 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,14S,16S)-14-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione is sourced from PubChem (CID 154813230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).