10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone

C30H30N4O4 — CID 162815450

IUPAC10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone
SMILESO=C1Nc2ccccc2C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NC1Cc1ccccc1
InChIInChI=1S/C30H30N4O4/c35-27-24(18-20-10-3-1-4-11-20)32-28(36)25(19-21-12-5-2-6-13-21)33-29(37)26-16-9-17-34(26)30(38)22-14-7-8-15-23(22)31-27/h1-8,10-15,24-26H,9,16-19H2,(H,31,35)(H,32,36)(H,33,37)
InChIKeyCLGTZBGSAHDAKP-UHFFFAOYSA-N
MW510.59 g/mol
LogP2.70
Rot. Bonds4

About 10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone

10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone (PubChem CID 162815450) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone.

Molecular Properties

Compound Name10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone
PubChem CID162815450
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone
SMILESO=C1Nc2ccccc2C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NC1Cc1ccccc1
InChIInChI=1S/C30H30N4O4/c35-27-24(18-20-10-3-1-4-11-20)32-28(36)25(19-21-12-5-2-6-13-21)33-29(37)26-16-9-17-34(26)30(38)22-14-7-8-15-23(22)31-27/h1-8,10-15,24-26H,9,16-19H2,(H,31,35)(H,32,36)(H,33,37)
InChIKeyCLGTZBGSAHDAKP-UHFFFAOYSA-N
XLogP2.70
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone?
The IUPAC name of 10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone (CID 162815450) is 10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone.
What is the SMILES notation for 10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone?
The canonical SMILES for 10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone is O=C1Nc2ccccc2C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)NC1Cc1ccccc1.
What is the InChIKey of 10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone?
The InChIKey is CLGTZBGSAHDAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c35-27-24(18-20-10-3-1-4-11-20)32-28(36)25(19-21-12-5-2-6-13-21)33-29(37)26-16-9-17-34(26)30(38)22-14-7-8-15-23(22)31-27/h1-8,10-15,24-26H,9,16-19H2,(H,31,35)(H,32,36)(H,33,37).
What are the key properties of 10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone?
10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone has a molecular weight of 510.59 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dibenzyl-3,9,12,15-tetrazatricyclo[14.4.0.03,7]icosa-1(20),16,18-triene-2,8,11,14-tetrone is sourced from PubChem (CID 162815450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).