2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene

C31H29N3O — CID 59572549

IUPAC2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
SMILESCc1cnc2c3c(ccc2c1)Oc1ccc2cccnc2c1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C31H29N3O/c1-18-14-22-10-12-25-30(27(22)33-17-18)34(28-19(2)15-23(16-20(28)3)31(4,5)6)29-24(35-25)11-9-21-8-7-13-32-26(21)29/h7-17H,1-6H3
InChIKeyASXSFHVJYUJCNL-UHFFFAOYSA-N
MW459.59 g/mol
LogP8.58
Rot. Bonds1

About 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene

2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene (PubChem CID 59572549) has the molecular formula C31H29N3O and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
PubChem CID59572549
Molecular FormulaC31H29N3O
Molecular Weight459.59 g/mol
Exact Mass459.23
IUPAC Name2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
SMILESCc1cnc2c3c(ccc2c1)Oc1ccc2cccnc2c1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C31H29N3O/c1-18-14-22-10-12-25-30(27(22)33-17-18)34(28-19(2)15-23(16-20(28)3)31(4,5)6)29-24(35-25)11-9-21-8-7-13-32-26(21)29/h7-17H,1-6H3
InChIKeyASXSFHVJYUJCNL-UHFFFAOYSA-N
XLogP8.58
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene (CID 59572549) is 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene.
What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene is Cc1cnc2c3c(ccc2c1)Oc1ccc2cccnc2c1N3c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The InChIKey is ASXSFHVJYUJCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O/c1-18-14-22-10-12-25-30(27(22)33-17-18)34(28-19(2)15-23(16-20(28)3)31(4,5)6)29-24(35-25)11-9-21-8-7-13-32-26(21)29/h7-17H,1-6H3.
What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene has a molecular weight of 459.59 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-7-methyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene is sourced from PubChem (CID 59572549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).