N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine

C20H22N6O2 — CID 118246257

IUPACN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine
SMILESCOc1cc(Nc2ncc3c(n2)N2CCCC2CO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H22N6O2/c1-13-10-25(12-22-13)16-6-5-14(8-17(16)27-2)23-20-21-9-18-19(24-20)26-7-3-4-15(26)11-28-18/h5-6,8-10,12,15H,3-4,7,11H2,1-2H3,(H,21,23,24)
InChIKeyIFZRGDQHASNZET-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.08
Rot. Bonds4

About N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine (PubChem CID 118246257) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine
PubChem CID118246257
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine
SMILESCOc1cc(Nc2ncc3c(n2)N2CCCC2CO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H22N6O2/c1-13-10-25(12-22-13)16-6-5-14(8-17(16)27-2)23-20-21-9-18-19(24-20)26-7-3-4-15(26)11-28-18/h5-6,8-10,12,15H,3-4,7,11H2,1-2H3,(H,21,23,24)
InChIKeyIFZRGDQHASNZET-UHFFFAOYSA-N
XLogP3.08
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine?
The IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine (CID 118246257) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine.
What is the SMILES notation for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine?
The canonical SMILES for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine is COc1cc(Nc2ncc3c(n2)N2CCCC2CO3)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine?
The InChIKey is IFZRGDQHASNZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-10-25(12-22-13)16-6-5-14(8-17(16)27-2)23-20-21-9-18-19(24-20)26-7-3-4-15(26)11-28-18/h5-6,8-10,12,15H,3-4,7,11H2,1-2H3,(H,21,23,24).
What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine?
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine has a molecular weight of 378.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine is sourced from PubChem (CID 118246257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).