4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C28H32N4O — CID 177208606

IUPAC4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCN1CCN2c3c(cccc31)C1CN(CCCc3ccccc3Oc3ccncc3)CCC12
InChIInChI=1S/C28H32N4O/c1-30-18-19-32-25-13-17-31(20-24(25)23-8-4-9-26(30)28(23)32)16-5-7-21-6-2-3-10-27(21)33-22-11-14-29-15-12-22/h2-4,6,8-12,14-15,24-25H,5,7,13,16-20H2,1H3
InChIKeyFCCUKNNAVKCUHS-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.93
Rot. Bonds6

About 4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 177208606) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID177208606
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCN1CCN2c3c(cccc31)C1CN(CCCc3ccccc3Oc3ccncc3)CCC12
InChIInChI=1S/C28H32N4O/c1-30-18-19-32-25-13-17-31(20-24(25)23-8-4-9-26(30)28(23)32)16-5-7-21-6-2-3-10-27(21)33-22-11-14-29-15-12-22/h2-4,6,8-12,14-15,24-25H,5,7,13,16-20H2,1H3
InChIKeyFCCUKNNAVKCUHS-UHFFFAOYSA-N
XLogP4.93
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-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-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of 4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 177208606) is 4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-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-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for 4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is CN1CCN2c3c(cccc31)C1CN(CCCc3ccccc3Oc3ccncc3)CCC12.
What is the InChIKey of 4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is FCCUKNNAVKCUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c1-30-18-19-32-25-13-17-31(20-24(25)23-8-4-9-26(30)28(23)32)16-5-7-21-6-2-3-10-27(21)33-22-11-14-29-15-12-22/h2-4,6,8-12,14-15,24-25H,5,7,13,16-20H2,1H3.
What are the key properties of 4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 440.59 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-[3-(2-pyridin-4-yloxyphenyl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 177208606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).