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

C31H40N8O5 — CID 146116709

IUPAC3-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
SMILESO=C1CC2(CCN(Cc3ccccc3)CC2)NC(=O)COCCOCCNC(=O)C(Cc2cn(Cc3cccnc3)nn2)N1
InChIInChI=1S/C31H40N8O5/c40-28-18-31(8-12-38(13-9-31)20-24-5-2-1-3-6-24)35-29(41)23-44-16-15-43-14-11-33-30(42)27(34-28)17-26-22-39(37-36-26)21-25-7-4-10-32-19-25/h1-7,10,19,22,27H,8-9,11-18,20-21,23H2,(H,33,42)(H,34,40)(H,35,41)
InChIKeyDIQSQMPCWCRIEZ-UHFFFAOYSA-N
MW604.71 g/mol
LogP0.45
Rot. Bonds6

About 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

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 (PubChem CID 146116709) has the molecular formula C31H40N8O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID146116709
Molecular FormulaC31H40N8O5
Molecular Weight604.71 g/mol
Exact Mass604.31
IUPAC Name3-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
SMILESO=C1CC2(CCN(Cc3ccccc3)CC2)NC(=O)COCCOCCNC(=O)C(Cc2cn(Cc3cccnc3)nn2)N1
InChIInChI=1S/C31H40N8O5/c40-28-18-31(8-12-38(13-9-31)20-24-5-2-1-3-6-24)35-29(41)23-44-16-15-43-14-11-33-30(42)27(34-28)17-26-22-39(37-36-26)21-25-7-4-10-32-19-25/h1-7,10,19,22,27H,8-9,11-18,20-21,23H2,(H,33,42)(H,34,40)(H,35,41)
InChIKeyDIQSQMPCWCRIEZ-UHFFFAOYSA-N
XLogP0.45
TPSA152.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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,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
N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
CID 146116289
N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide
CID 146116297
(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione
CID 154813206
(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione
CID 154813670
(1R,8R,11S)-12-benzoyl-8-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]spiro[2,6,9,12-tetrazabicyclo[9.2.1]tetradecane-4,4'-oxane]-3,7,10-trione
CID 154813763
(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
3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide
CID 154884299
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
(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
CID 154813686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CC2(CCN(Cc3ccccc3)CC2)NC(=O)COCCOCCNC(=O)C(Cc2cn(Cc3cccnc3)nn2)N1.
What is the InChIKey of 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?
The InChIKey is DIQSQMPCWCRIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O5/c40-28-18-31(8-12-38(13-9-31)20-24-5-2-1-3-6-24)35-29(41)23-44-16-15-43-14-11-33-30(42)27(34-28)17-26-22-39(37-36-26)21-25-7-4-10-32-19-25/h1-7,10,19,22,27H,8-9,11-18,20-21,23H2,(H,33,42)(H,34,40)(H,35,41).
What are the key properties of 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?
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 has a molecular weight of 604.71 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146116709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).