1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone

C42H50N6O4 — CID 10676220

IUPAC1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
SMILESCN1CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)CN(C)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C42H50N6O4/c1-43-31-39(49)45(27-35-15-7-3-8-16-35)23-25-47(29-37-19-11-5-12-20-37)41(51)33-44(2)34-42(52)48(30-38-21-13-6-14-22-38)26-24-46(40(50)32-43)28-36-17-9-4-10-18-36/h3-22H,23-34H2,1-2H3
InChIKeyPYNLRNXVVDDJTG-UHFFFAOYSA-N
MW702.90 g/mol
LogP3.98
Rot. Bonds8

About 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone

1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone (PubChem CID 10676220) has the molecular formula C42H50N6O4 and a molecular weight of 702.90 g/mol. Its IUPAC name is 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone.

Molecular Properties

Compound Name1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
PubChem CID10676220
Molecular FormulaC42H50N6O4
Molecular Weight702.90 g/mol
Exact Mass702.39
IUPAC Name1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
SMILESCN1CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)CN(C)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C42H50N6O4/c1-43-31-39(49)45(27-35-15-7-3-8-16-35)23-25-47(29-37-19-11-5-12-20-37)41(51)33-44(2)34-42(52)48(30-38-21-13-6-14-22-38)26-24-46(40(50)32-43)28-36-17-9-4-10-18-36/h3-22H,23-34H2,1-2H3
InChIKeyPYNLRNXVVDDJTG-UHFFFAOYSA-N
XLogP3.98
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.90
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone with MolForge

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Related Compounds

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4-benzyl-6-methylthiomorpholin-3-one
CID 10560956
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Frequently Asked Questions

What is the IUPAC name of 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone?
The IUPAC name of 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone (CID 10676220) is 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone.
What is the SMILES notation for 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone?
The canonical SMILES for 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone is CN1CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)CN(C)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1.
What is the InChIKey of 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone?
The InChIKey is PYNLRNXVVDDJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O4/c1-43-31-39(49)45(27-35-15-7-3-8-16-35)23-25-47(29-37-19-11-5-12-20-37)41(51)33-44(2)34-42(52)48(30-38-21-13-6-14-22-38)26-24-46(40(50)32-43)28-36-17-9-4-10-18-36/h3-22H,23-34H2,1-2H3.
What are the key properties of 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone?
1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone has a molecular weight of 702.90 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone is sourced from PubChem (CID 10676220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).