3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione

C32H41N7O5 — CID 146116708

IUPAC3-benzyl-18-[(1-benzyltriazol-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(Cc3ccccc3)nn2)N1
InChIInChI=1S/C32H41N7O5/c40-29-20-32(11-14-38(15-12-32)21-25-7-3-1-4-8-25)35-30(41)24-44-18-17-43-16-13-33-31(42)28(34-29)19-27-23-39(37-36-27)22-26-9-5-2-6-10-26/h1-10,23,28H,11-22,24H2,(H,33,42)(H,34,40)(H,35,41)
InChIKeyONEKSGJSFPPWJD-UHFFFAOYSA-N
MW603.72 g/mol
LogP1.06
Rot. Bonds6

About 3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione

3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione (PubChem CID 146116708) has the molecular formula C32H41N7O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is 3-benzyl-18-[(1-benzyltriazol-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-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
PubChem CID146116708
Molecular FormulaC32H41N7O5
Molecular Weight603.72 g/mol
Exact Mass603.32
IUPAC Name3-benzyl-18-[(1-benzyltriazol-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(Cc3ccccc3)nn2)N1
InChIInChI=1S/C32H41N7O5/c40-29-20-32(11-14-38(15-12-32)21-25-7-3-1-4-8-25)35-30(41)24-44-18-17-43-16-13-33-31(42)28(34-29)19-27-23-39(37-36-27)22-26-9-5-2-6-10-26/h1-10,23,28H,11-22,24H2,(H,33,42)(H,34,40)(H,35,41)
InChIKeyONEKSGJSFPPWJD-UHFFFAOYSA-N
XLogP1.06
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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,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-[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
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
(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
3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide
CID 154884299
(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
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
(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
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211209
10-benzyl-1,4-dioxa-7,10,13-triazacyclopentadecane-6,14-dione
CID 10088312

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-18-[(1-benzyltriazol-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-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione (CID 146116708) is 3-benzyl-18-[(1-benzyltriazol-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-benzyltriazol-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-benzyltriazol-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(Cc3ccccc3)nn2)N1.
What is the InChIKey of 3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione?
The InChIKey is ONEKSGJSFPPWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O5/c40-29-20-32(11-14-38(15-12-32)21-25-7-3-1-4-8-25)35-30(41)24-44-18-17-43-16-13-33-31(42)28(34-29)19-27-23-39(37-36-27)22-26-9-5-2-6-10-26/h1-10,23,28H,11-22,24H2,(H,33,42)(H,34,40)(H,35,41).
What are the key properties of 3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione?
3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione has a molecular weight of 603.72 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione is sourced from PubChem (CID 146116708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).