4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine

C26H28N4O — CID 67979611

IUPAC—
SMILESCC#Cc1cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)ccn1
InChIInChI=1S/C26H28N4O/c1-4-5-21-14-19(10-13-28-21)18-6-7-20-16-25(11-8-22(31-3)9-12-25)26(23(20)15-18)29-17(2)24(27)30-26/h6-7,10,13-15,22H,8-9,11-12,16H2,1-3H3,(H2,27,30)
InChIKeyGHKDKBMFJNPSBF-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.24
Rot. Bonds2

About 4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine

4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine (PubChem CID 67979611) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol.

Molecular Properties

Compound Name4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine
PubChem CID67979611
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name—
SMILESCC#Cc1cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)ccn1
InChIInChI=1S/C26H28N4O/c1-4-5-21-14-19(10-13-28-21)18-6-7-20-16-25(11-8-22(31-3)9-12-25)26(23(20)15-18)29-17(2)24(27)30-26/h6-7,10,13-15,22H,8-9,11-12,16H2,1-3H3,(H2,27,30)
InChIKeyGHKDKBMFJNPSBF-UHFFFAOYSA-N
XLogP4.24
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
The IUPAC name of 4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine (CID 67979611) is not available.
What is the SMILES notation for 4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
The canonical SMILES for 4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine is CC#Cc1cc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)ccn1.
What is the InChIKey of 4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
The InChIKey is GHKDKBMFJNPSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-4-5-21-14-19(10-13-28-21)18-6-7-20-16-25(11-8-22(31-3)9-12-25)26(23(20)15-18)29-17(2)24(27)30-26/h6-7,10,13-15,22H,8-9,11-12,16H2,1-3H3,(H2,27,30).
What are the key properties of 4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine has a molecular weight of 412.54 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Methoxy-5''-methyl-6'-[2-(prop-1-yn-1-yl)pyridin-4-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine is sourced from PubChem (CID 67979611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).