4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine

C25H26N4O2 — CID 67979392

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)O3)c1
InChIInChI=1S/C25H26N4O2/c1-4-5-17-12-19(15-27-14-17)18-6-7-22-21(13-18)25(28-16(2)23(26)29-25)24(31-22)10-8-20(30-3)9-11-24/h6-7,12-15,20H,8-11H2,1-3H3,(H2,26,29)
InChIKeyOIEDCASQCHKJPE-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.82
Rot. Bonds2

About 4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine

4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine (PubChem CID 67979392) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol.

Molecular Properties

Compound Name4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine
PubChem CID67979392
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)O3)c1
InChIInChI=1S/C25H26N4O2/c1-4-5-17-12-19(15-27-14-17)18-6-7-22-21(13-18)25(28-16(2)23(26)29-25)24(31-22)10-8-20(30-3)9-11-24/h6-7,12-15,20H,8-11H2,1-3H3,(H2,26,29)
InChIKeyOIEDCASQCHKJPE-UHFFFAOYSA-N
XLogP3.82
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine?
The IUPAC name of 4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine (CID 67979392) is not available.
What is the SMILES notation for 4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine?
The canonical SMILES for 4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine is CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)O3)c1.
What is the InChIKey of 4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine?
The InChIKey is OIEDCASQCHKJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-4-5-17-12-19(15-27-14-17)18-6-7-22-21(13-18)25(28-16(2)23(26)29-25)24(31-22)10-8-20(30-3)9-11-24/h6-7,12-15,20H,8-11H2,1-3H3,(H2,26,29).
What are the key properties of 4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine?
4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine has a molecular weight of 414.51 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Methoxy-5''-methyl-5'-[5-(prop-1-yn-1-yl)pyridin-3-yl]dispiro[cyclohexane-1,2'-[1]benzofuran-3',2''-imidazol]-4''-amine is sourced from PubChem (CID 67979392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).