3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one

C18H23N7O3 — CID 118048034

IUPAC3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one
SMILESC=CC(=O)N1CN(C(=O)CCn2ccnc2)CN(C(=O)CCn2ccnc2)C1
InChIInChI=1S/C18H23N7O3/c1-2-16(26)23-13-24(17(27)3-7-21-9-5-19-11-21)15-25(14-23)18(28)4-8-22-10-6-20-12-22/h2,5-6,9-12H,1,3-4,7-8,13-15H2
InChIKeyVMRHLDMBJHVJDS-UHFFFAOYSA-N
MW385.43 g/mol
LogP0.12
Rot. Bonds7

About 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one

3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one (PubChem CID 118048034) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one
PubChem CID118048034
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one
SMILESC=CC(=O)N1CN(C(=O)CCn2ccnc2)CN(C(=O)CCn2ccnc2)C1
InChIInChI=1S/C18H23N7O3/c1-2-16(26)23-13-24(17(27)3-7-21-9-5-19-11-21)15-25(14-23)18(28)4-8-22-10-6-20-12-22/h2,5-6,9-12H,1,3-4,7-8,13-15H2
InChIKeyVMRHLDMBJHVJDS-UHFFFAOYSA-N
XLogP0.12
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
CID 118048041
1-[3-[3-(4,5-didehydroimidazol-1-yl)propanoyl]-5-prop-2-enoyl-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
CID 144840593
3-[bis(2-hydroxyethyl)amino]-1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]propan-1-one;3-(diethylamino)-1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]propan-1-one;1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-dodecylsulfanylpropan-1-one;1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethyl(2-hydroxyethyl)amino]propan-1-one;1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-(2-hydroxyethylsulfanyl)propan-1-one;1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid;1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one
CID 160926827
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 66260854
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 124557729
2-[4-(3-imidazol-1-ylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62822851
3-imidazol-1-yl-1-[3-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 81469967
3-imidazol-1-ylpropanoyl chloride
CID 19872160
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
4-ethyl-1-(3-imidazol-1-ylpropanoyl)piperidine-4-carboxylic acid
CID 63125262
3-imidazol-1-yl-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63248882
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one?
The IUPAC name of 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one (CID 118048034) is 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one.
What is the SMILES notation for 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one?
The canonical SMILES for 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one is C=CC(=O)N1CN(C(=O)CCn2ccnc2)CN(C(=O)CCn2ccnc2)C1.
What is the InChIKey of 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one?
The InChIKey is VMRHLDMBJHVJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3/c1-2-16(26)23-13-24(17(27)3-7-21-9-5-19-11-21)15-25(14-23)18(28)4-8-22-10-6-20-12-22/h2,5-6,9-12H,1,3-4,7-8,13-15H2.
What are the key properties of 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one?
3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one has a molecular weight of 385.43 g/mol, XLogP of 0.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-prop-2-enoyl-1,3,5-triazinan-1-yl]propan-1-one is sourced from PubChem (CID 118048034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).