6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene

C26H18N4O — CID 155531069

IUPAC6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene
SMILESCC1(C)Cc2c(c3ccccc3c3nc4c5cccnc5c5ncccc5c4nc23)O1
InChIInChI=1S/C26H18N4O/c1-26(2)13-18-24-21(14-7-3-4-8-15(14)25(18)31-26)29-22-16-9-5-11-27-19(16)20-17(23(22)30-24)10-6-12-28-20/h3-12H,13H2,1-2H3
InChIKeyZLAFZSZBUBSCJA-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.75
Rot. Bonds

About 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene

6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene (PubChem CID 155531069) has the molecular formula C26H18N4O and a molecular weight of 402.46 g/mol. Its IUPAC name is 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene.

Molecular Properties

Compound Name6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene
PubChem CID155531069
Molecular FormulaC26H18N4O
Molecular Weight402.46 g/mol
Exact Mass402.15
IUPAC Name6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene
SMILESCC1(C)Cc2c(c3ccccc3c3nc4c5cccnc5c5ncccc5c4nc23)O1
InChIInChI=1S/C26H18N4O/c1-26(2)13-18-24-21(14-7-3-4-8-15(14)25(18)31-26)29-22-16-9-5-11-27-19(16)20-17(23(22)30-24)10-6-12-28-20/h3-12H,13H2,1-2H3
InChIKeyZLAFZSZBUBSCJA-UHFFFAOYSA-N
XLogP5.75
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene with MolForge

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CID 44270149
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CID 155534290
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Txndmnrdhoirgi-uhfffaoysa-
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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene?
The IUPAC name of 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene (CID 155531069) is 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene.
What is the SMILES notation for 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene?
The canonical SMILES for 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene is CC1(C)Cc2c(c3ccccc3c3nc4c5cccnc5c5ncccc5c4nc23)O1.
What is the InChIKey of 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene?
The InChIKey is ZLAFZSZBUBSCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O/c1-26(2)13-18-24-21(14-7-3-4-8-15(14)25(18)31-26)29-22-16-9-5-11-27-19(16)20-17(23(22)30-24)10-6-12-28-20/h3-12H,13H2,1-2H3.
What are the key properties of 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene?
6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene has a molecular weight of 402.46 g/mol, XLogP of 5.75, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene is sourced from PubChem (CID 155531069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).