22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene

C27H20N4O — CID 155534290

IUPAC22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene
SMILESCC1(C)CCc2c(c3ccccc3c3nc4c5cccnc5c5ncccc5c4nc23)O1
InChIInChI=1S/C27H20N4O/c1-27(2)12-11-19-25-22(15-7-3-4-8-16(15)26(19)32-27)30-23-17-9-5-13-28-20(17)21-18(24(23)31-25)10-6-14-29-21/h3-10,13-14H,11-12H2,1-2H3
InChIKeyUINKCAPSRHFEFU-UHFFFAOYSA-N
MW416.48 g/mol
LogP6.14
Rot. Bonds

About 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene

22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene (PubChem CID 155534290) has the molecular formula C27H20N4O and a molecular weight of 416.48 g/mol. Its IUPAC name is 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene.

Molecular Properties

Compound Name22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene
PubChem CID155534290
Molecular FormulaC27H20N4O
Molecular Weight416.48 g/mol
Exact Mass416.16
IUPAC Name22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene
SMILESCC1(C)CCc2c(c3ccccc3c3nc4c5cccnc5c5ncccc5c4nc23)O1
InChIInChI=1S/C27H20N4O/c1-27(2)12-11-19-25-22(15-7-3-4-8-16(15)26(19)32-27)30-23-17-9-5-13-28-20(17)21-18(24(23)31-25)10-6-14-29-21/h3-10,13-14H,11-12H2,1-2H3
InChIKeyUINKCAPSRHFEFU-UHFFFAOYSA-N
XLogP6.14
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 56.14
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 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene?
The IUPAC name of 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene (CID 155534290) is 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene.
What is the SMILES notation for 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene?
The canonical SMILES for 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene is CC1(C)CCc2c(c3ccccc3c3nc4c5cccnc5c5ncccc5c4nc23)O1.
What is the InChIKey of 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene?
The InChIKey is UINKCAPSRHFEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O/c1-27(2)12-11-19-25-22(15-7-3-4-8-16(15)26(19)32-27)30-23-17-9-5-13-28-20(17)21-18(24(23)31-25)10-6-14-29-21/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene?
22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene has a molecular weight of 416.48 g/mol, XLogP of 6.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene is sourced from PubChem (CID 155534290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).