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

C27H30N4O — CID 57386916

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1C
InChIInChI=1S/C27H30N4O/c1-5-6-21-15-29-16-23(17(21)2)19-7-8-20-14-26(11-9-22(32-4)10-12-26)27(24(20)13-19)30-18(3)25(28)31-27/h7-8,13,15-16,22H,9-12,14H2,1-4H3,(H2,28,31)
InChIKeyVOAYXBVNQZNDJQ-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.54
Rot. Bonds2

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

4-Methoxy-5''-methyl-6'-[4-methyl-5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine (PubChem CID 57386916) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol.

Molecular Properties

Compound Name4-Methoxy-5''-methyl-6'-[4-methyl-5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine
PubChem CID57386916
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1C
InChIInChI=1S/C27H30N4O/c1-5-6-21-15-29-16-23(17(21)2)19-7-8-20-14-26(11-9-22(32-4)10-12-26)27(24(20)13-19)30-18(3)25(28)31-27/h7-8,13,15-16,22H,9-12,14H2,1-4H3,(H2,28,31)
InChIKeyVOAYXBVNQZNDJQ-UHFFFAOYSA-N
XLogP4.54
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-Methoxy-5''-methyl-6'-[4-methyl-5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
The IUPAC name of 4-Methoxy-5''-methyl-6'-[4-methyl-5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine (CID 57386916) is not available.
What is the SMILES notation for 4-Methoxy-5''-methyl-6'-[4-methyl-5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
The canonical SMILES for 4-Methoxy-5''-methyl-6'-[4-methyl-5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine is CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1C.
What is the InChIKey of 4-Methoxy-5''-methyl-6'-[4-methyl-5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
The InChIKey is VOAYXBVNQZNDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-5-6-21-15-29-16-23(17(21)2)19-7-8-20-14-26(11-9-22(32-4)10-12-26)27(24(20)13-19)30-18(3)25(28)31-27/h7-8,13,15-16,22H,9-12,14H2,1-4H3,(H2,28,31).
What are the key properties of 4-Methoxy-5''-methyl-6'-[4-methyl-5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
4-Methoxy-5''-methyl-6'-[4-methyl-5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine has a molecular weight of 426.56 g/mol, XLogP of 4.54, 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'-[4-methyl-5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine is sourced from PubChem (CID 57386916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).