3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione

C25H33N5O4 — CID 177459170

IUPAC3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione
SMILESO=C1COC(=O)N(Cc2ccccc2)CC(=O)NCCNCCN(Cc2ccccc2)CCN1
InChIInChI=1S/C25H33N5O4/c31-23-19-30(18-22-9-5-2-6-10-22)25(33)34-20-24(32)28-14-16-29(15-13-26-11-12-27-23)17-21-7-3-1-4-8-21/h1-10,26H,11-20H2,(H,27,31)(H,28,32)
InChIKeyWQBMZQGMQIAWAM-UHFFFAOYSA-N
MW467.57 g/mol
LogP0.96
Rot. Bonds4

About 3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione

3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione (PubChem CID 177459170) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione.

Molecular Properties

Compound Name3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione
PubChem CID177459170
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione
SMILESO=C1COC(=O)N(Cc2ccccc2)CC(=O)NCCNCCN(Cc2ccccc2)CCN1
InChIInChI=1S/C25H33N5O4/c31-23-19-30(18-22-9-5-2-6-10-22)25(33)34-20-24(32)28-14-16-29(15-13-26-11-12-27-23)17-21-7-3-1-4-8-21/h1-10,26H,11-20H2,(H,27,31)(H,28,32)
InChIKeyWQBMZQGMQIAWAM-UHFFFAOYSA-N
XLogP0.96
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 10088312
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1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
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8-benzyl-1,4,8-oxadiazecan-5-one
CID 110200993
4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione
CID 10929024
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CID 141144988
2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid
CID 110097407
4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione
CID 11113478
1-[(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazine
CID 117206009
4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one
CID 26316556
4-[(2,6-dichlorophenyl)methyl]piperazin-2-one
CID 8962883
4-(1H-pyrrol-3-ylmethyl)piperazin-2-one
CID 126997870

Frequently Asked Questions

What is the IUPAC name of 3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione?
The IUPAC name of 3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione (CID 177459170) is 3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione.
What is the SMILES notation for 3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione?
The canonical SMILES for 3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione is O=C1COC(=O)N(Cc2ccccc2)CC(=O)NCCNCCN(Cc2ccccc2)CCN1.
What is the InChIKey of 3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione?
The InChIKey is WQBMZQGMQIAWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c31-23-19-30(18-22-9-5-2-6-10-22)25(33)34-20-24(32)28-14-16-29(15-13-26-11-12-27-23)17-21-7-3-1-4-8-21/h1-10,26H,11-20H2,(H,27,31)(H,28,32).
What are the key properties of 3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione?
3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione has a molecular weight of 467.57 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dibenzyl-1-oxa-3,6,9,12,15-pentazacycloheptadecane-2,5,16-trione is sourced from PubChem (CID 177459170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).