(4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone

C35H37N3O3 — CID 2409079

IUPAC(4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone
SMILESCCOc1ccc(C(=O)c2c(-c3ccccc3)c3c4n(c(COc5cc(C)ccc5C(C)C)nn24)CCCC3)cc1
InChIInChI=1S/C35H37N3O3/c1-5-40-27-17-15-26(16-18-27)34(39)33-32(25-11-7-6-8-12-25)29-13-9-10-20-37-31(36-38(33)35(29)37)22-41-30-21-24(4)14-19-28(30)23(2)3/h6-8,11-12,14-19,21,23H,5,9-10,13,20,22H2,1-4H3
InChIKeyWJSBNWSDDSBDBK-UHFFFAOYSA-N
MW547.70 g/mol
LogP7.78
Rot. Bonds9

About (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone

(4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone (PubChem CID 2409079) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone
PubChem CID2409079
Molecular FormulaC35H37N3O3
Molecular Weight547.70 g/mol
Exact Mass547.28
IUPAC Name(4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone
SMILESCCOc1ccc(C(=O)c2c(-c3ccccc3)c3c4n(c(COc5cc(C)ccc5C(C)C)nn24)CCCC3)cc1
InChIInChI=1S/C35H37N3O3/c1-5-40-27-17-15-26(16-18-27)34(39)33-32(25-11-7-6-8-12-25)29-13-9-10-20-37-31(36-38(33)35(29)37)22-41-30-21-24(4)14-19-28(30)23(2)3/h6-8,11-12,14-19,21,23H,5,9-10,13,20,22H2,1-4H3
InChIKeyWJSBNWSDDSBDBK-UHFFFAOYSA-N
XLogP7.78
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone (CID 2409079) is (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone is CCOc1ccc(C(=O)c2c(-c3ccccc3)c3c4n(c(COc5cc(C)ccc5C(C)C)nn24)CCCC3)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone?
The InChIKey is WJSBNWSDDSBDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3/c1-5-40-27-17-15-26(16-18-27)34(39)33-32(25-11-7-6-8-12-25)29-13-9-10-20-37-31(36-38(33)35(29)37)22-41-30-21-24(4)14-19-28(30)23(2)3/h6-8,11-12,14-19,21,23H,5,9-10,13,20,22H2,1-4H3.
What are the key properties of (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone?
(4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone has a molecular weight of 547.70 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone is sourced from PubChem (CID 2409079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).