Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans-

C26H28N4O — CID 67979403

IUPAC—
SMILESCC#Cc1ccnc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C26H28N4O/c1-4-5-18-10-13-28-23(14-18)19-6-7-20-16-25(11-8-21(31-3)9-12-25)26(22(20)15-19)29-17(2)24(27)30-26/h6-7,10,13-15,21H,8-9,11-12,16H2,1-3H3,(H2,27,30)
InChIKeyBHCDFMZEDWIROP-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.24
Rot. Bonds2

About Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans-

Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans- (PubChem CID 67979403) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol.

Molecular Properties

Compound NameDispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans-
PubChem CID67979403
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name—
SMILESCC#Cc1ccnc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C26H28N4O/c1-4-5-18-10-13-28-23(14-18)19-6-7-20-16-25(11-8-21(31-3)9-12-25)26(22(20)15-19)29-17(2)24(27)30-26/h6-7,10,13-15,21H,8-9,11-12,16H2,1-3H3,(H2,27,30)
InChIKeyBHCDFMZEDWIROP-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'}

Analyze Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans- with MolForge

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Frequently Asked Questions

What is the IUPAC name of Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans-?
The IUPAC name of Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans- (CID 67979403) is not available.
What is the SMILES notation for Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans-?
The canonical SMILES for Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans- is CC#Cc1ccnc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans-?
The InChIKey is BHCDFMZEDWIROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-4-5-18-10-13-28-23(14-18)19-6-7-20-16-25(11-8-21(31-3)9-12-25)26(22(20)15-19)29-17(2)24(27)30-26/h6-7,10,13-15,21H,8-9,11-12,16H2,1-3H3,(H2,27,30).
What are the key properties of Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans-?
Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans- 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 Dispiro[cyclohexane-1,2a(2)-[2H]indene-1a(2)(3a(2)H),2a(2)a(2)-[2H]imidazol]-4a(2)a(2)-amine, 4-methoxy-5a(2)a(2)-methyl-6a(2)-[4-(1-propyn-1-yl)-2-pyridinyl]-, trans- is sourced from PubChem (CID 67979403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).