(E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide

C25H27N5O — CID 122362935

IUPAC(E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIInChI=1S/C25H27N5O/c1-29(2)22(31)13-10-17-8-11-18(12-9-17)25-28-21-16-27-24-20(14-15-26-24)23(21)30(25)19-6-4-3-5-7-19/h8-16,19H,3-7H2,1-2H3,(H,26,27)/b13-10+
InChIKeyBKSAEVHNGVURBS-JLHYYAGUSA-N
MW413.53 g/mol
LogP5.19
Rot. Bonds4

About (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide

(E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide (PubChem CID 122362935) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide
PubChem CID122362935
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name(E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIInChI=1S/C25H27N5O/c1-29(2)22(31)13-10-17-8-11-18(12-9-17)25-28-21-16-27-24-20(14-15-26-24)23(21)30(25)19-6-4-3-5-7-19/h8-16,19H,3-7H2,1-2H3,(H,26,27)/b13-10+
InChIKeyBKSAEVHNGVURBS-JLHYYAGUSA-N
XLogP5.19
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide (CID 122362935) is (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1.
What is the InChIKey of (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide?
The InChIKey is BKSAEVHNGVURBS-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H27N5O/c1-29(2)22(31)13-10-17-8-11-18(12-9-17)25-28-21-16-27-24-20(14-15-26-24)23(21)30(25)19-6-4-3-5-7-19/h8-16,19H,3-7H2,1-2H3,(H,26,27)/b13-10+.
What are the key properties of (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide?
(E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide has a molecular weight of 413.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 122362935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).