(6S,14S,16S)-14-[4-[(dimethylamino)methyl]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

C35H51N9O5S — CID 146116403

IUPAC(6S,14S,16S)-14-[4-[(dimethylamino)methyl]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
SMILESCN(C)Cc1cn([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/C35H51N9O5S/c1-39(2)22-26-23-44(38-37-26)28-19-31-34(47)41-15-10-27(11-16-41)42-14-4-5-30(42)33(46)36-35(20-32(45)43(31)24-28)12-17-40(18-13-35)21-25-6-8-29(9-7-25)50(3,48)49/h6-9,23,27-28,30-31H,4-5,10-22,24H2,1-3H3,(H,36,46)/t28-,30-,31-/m0/s1
InChIKeyUUXIRFWMMVTIAP-ASVWTAOFSA-N
MW709.92 g/mol
LogP0.90
Rot. Bonds6

About (6S,14S,16S)-14-[4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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 146116403) has the molecular formula C35H51N9O5S and a molecular weight of 709.92 g/mol. Its IUPAC name is (6S,14S,16S)-14-[4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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 CID146116403
Molecular FormulaC35H51N9O5S
Molecular Weight709.92 g/mol
Exact Mass709.37
IUPAC Name(6S,14S,16S)-14-[4-[(dimethylamino)methyl]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
SMILESCN(C)Cc1cn([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/C35H51N9O5S/c1-39(2)22-26-23-44(38-37-26)28-19-31-34(47)41-15-10-27(11-16-41)42-14-4-5-30(42)33(46)36-35(20-32(45)43(31)24-28)12-17-40(18-13-35)21-25-6-8-29(9-7-25)50(3,48)49/h6-9,23,27-28,30-31H,4-5,10-22,24H2,1-3H3,(H,36,46)/t28-,30-,31-/m0/s1
InChIKeyUUXIRFWMMVTIAP-ASVWTAOFSA-N
XLogP0.90
TPSA144.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.92
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (6S,14S,16S)-14-[4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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 146116403) is (6S,14S,16S)-14-[4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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 CN(C)Cc1cn([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-[(dimethylamino)methyl]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 UUXIRFWMMVTIAP-ASVWTAOFSA-N. The full InChI is InChI=1S/C35H51N9O5S/c1-39(2)22-26-23-44(38-37-26)28-19-31-34(47)41-15-10-27(11-16-41)42-14-4-5-30(42)33(46)36-35(20-32(45)43(31)24-28)12-17-40(18-13-35)21-25-6-8-29(9-7-25)50(3,48)49/h6-9,23,27-28,30-31H,4-5,10-22,24H2,1-3H3,(H,36,46)/t28-,30-,31-/m0/s1.
What are the key properties of (6S,14S,16S)-14-[4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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 709.92 g/mol, XLogP of 0.90, 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-[(dimethylamino)methyl]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 146116403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).