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

C23H23N5O — CID 122362933

IUPAC(E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
InChIInChI=1S/C23H23N5O/c24-20(29)10-9-15-5-4-6-16(13-15)23-27-19-14-26-22-18(11-12-25-22)21(19)28(23)17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8H2,(H2,24,29)(H,25,26)/b10-9+
InChIKeyBQGOBAIIYVOGDB-MDZDMXLPSA-N
MW385.47 g/mol
LogP4.58
Rot. Bonds4

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

(E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide (PubChem CID 122362933) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is (E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide
PubChem CID122362933
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name(E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
InChIInChI=1S/C23H23N5O/c24-20(29)10-9-15-5-4-6-16(13-15)23-27-19-14-26-22-18(11-12-25-22)21(19)28(23)17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8H2,(H2,24,29)(H,25,26)/b10-9+
InChIKeyBQGOBAIIYVOGDB-MDZDMXLPSA-N
XLogP4.58
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide 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 (E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide (CID 122362933) is (E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide is NC(=O)/C=C/c1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1.
What is the InChIKey of (E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide?
The InChIKey is BQGOBAIIYVOGDB-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H23N5O/c24-20(29)10-9-15-5-4-6-16(13-15)23-27-19-14-26-22-18(11-12-25-22)21(19)28(23)17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8H2,(H2,24,29)(H,25,26)/b10-9+.
What are the key properties of (E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide?
(E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide has a molecular weight of 385.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 122362933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).