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

C18H21N7O3 — CID 144840593

IUPAC1-[3-[3-(4,5-didehydroimidazol-1-yl)propanoyl]-5-prop-2-enoyl-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
SMILESC=CC(=O)N1CN(C(=O)CCn2c#cnc2)CN(C(=O)CCn2ccnc2)C1
InChIInChI=1S/C18H21N7O3/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/h2,5,9,11-12H,1,3-4,7-8,13-15H2
InChIKeyURBFESIOOARRJZ-UHFFFAOYSA-N
MW383.41 g/mol
LogP-0.28
Rot. Bonds7

About 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

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 (PubChem CID 144840593) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[3-(4,5-didehydroimidazol-1-yl)propanoyl]-5-prop-2-enoyl-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
PubChem CID144840593
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name1-[3-[3-(4,5-didehydroimidazol-1-yl)propanoyl]-5-prop-2-enoyl-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
SMILESC=CC(=O)N1CN(C(=O)CCn2c#cnc2)CN(C(=O)CCn2ccnc2)C1
InChIInChI=1S/C18H21N7O3/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/h2,5,9,11-12H,1,3-4,7-8,13-15H2
InChIKeyURBFESIOOARRJZ-UHFFFAOYSA-N
XLogP-0.28
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
CID 118048041
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
3-imidazol-1-yl-1-[3-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 81469967
2-[4-(3-imidazol-1-ylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62822851
4-(2-imidazol-1-ylethyl)-N-prop-2-enylpiperazine-1-carboxamide
CID 90533539
3-imidazol-1-yl-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63248882
3-imidazol-1-yl-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110098304
3-imidazol-1-ylpropanoyl chloride
CID 19872160
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CN(C(=O)CCn2c#cnc2)CN(C(=O)CCn2ccnc2)C1.
What is the InChIKey of 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?
The InChIKey is URBFESIOOARRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3/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/h2,5,9,11-12H,1,3-4,7-8,13-15H2.
What are the key properties of 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?
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 has a molecular weight of 383.41 g/mol, XLogP of -0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144840593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).