4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C25H29N3O — CID 177208486

IUPAC4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCc1cc2cccc(CCN3CCC4C(C3)c3cccc5c3N4CCN5C)c2o1
InChIInChI=1S/C25H29N3O/c1-17-15-19-6-3-5-18(25(19)29-17)9-11-27-12-10-22-21(16-27)20-7-4-8-23-24(20)28(22)14-13-26(23)2/h3-8,15,21-22H,9-14,16H2,1-2H3
InChIKeyMMAOAKKNEHTFFL-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.41
Rot. Bonds3

About 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 177208486) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID177208486
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCc1cc2cccc(CCN3CCC4C(C3)c3cccc5c3N4CCN5C)c2o1
InChIInChI=1S/C25H29N3O/c1-17-15-19-6-3-5-18(25(19)29-17)9-11-27-12-10-22-21(16-27)20-7-4-8-23-24(20)28(22)14-13-26(23)2/h3-8,15,21-22H,9-14,16H2,1-2H3
InChIKeyMMAOAKKNEHTFFL-UHFFFAOYSA-N
XLogP4.41
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 177208486) is 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is Cc1cc2cccc(CCN3CCC4C(C3)c3cccc5c3N4CCN5C)c2o1.
What is the InChIKey of 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is MMAOAKKNEHTFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-17-15-19-6-3-5-18(25(19)29-17)9-11-27-12-10-22-21(16-27)20-7-4-8-23-24(20)28(22)14-13-26(23)2/h3-8,15,21-22H,9-14,16H2,1-2H3.
What are the key properties of 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 387.53 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-[2-(2-methyl-1-benzofuran-7-yl)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 177208486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).