1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one

C21H27N9O3 — CID 118048041

IUPAC1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
SMILESO=C(CCn1ccnc1)N1CN(C(=O)CCn2ccnc2)CN(C(=O)CCn2ccnc2)C1
InChIInChI=1S/C21H27N9O3/c31-19(1-7-25-10-4-22-13-25)28-16-29(20(32)2-8-26-11-5-23-14-26)18-30(17-28)21(33)3-9-27-12-6-24-15-27/h4-6,10-15H,1-3,7-9,16-18H2
InChIKeyGRRZATIGMMMGLS-UHFFFAOYSA-N
MW453.51 g/mol
LogP0.22
Rot. Bonds9

About 1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one

1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one (PubChem CID 118048041) has the molecular formula C21H27N9O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
PubChem CID118048041
Molecular FormulaC21H27N9O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Name1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
SMILESO=C(CCn1ccnc1)N1CN(C(=O)CCn2ccnc2)CN(C(=O)CCn2ccnc2)C1
InChIInChI=1S/C21H27N9O3/c31-19(1-7-25-10-4-22-13-25)28-16-29(20(32)2-8-26-11-5-23-14-26)18-30(17-28)21(33)3-9-27-12-6-24-15-27/h4-6,10-15H,1-3,7-9,16-18H2
InChIKeyGRRZATIGMMMGLS-UHFFFAOYSA-N
XLogP0.22
TPSA114.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-[(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
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-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
2-[4-(3-imidazol-1-ylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62822851
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
3-imidazol-1-ylpropanamide;hydrate
CID 70092717
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one?
The IUPAC name of 1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one (CID 118048041) is 1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one?
The canonical SMILES for 1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one is O=C(CCn1ccnc1)N1CN(C(=O)CCn2ccnc2)CN(C(=O)CCn2ccnc2)C1.
What is the InChIKey of 1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one?
The InChIKey is GRRZATIGMMMGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O3/c31-19(1-7-25-10-4-22-13-25)28-16-29(20(32)2-8-26-11-5-23-14-26)18-30(17-28)21(33)3-9-27-12-6-24-15-27/h4-6,10-15H,1-3,7-9,16-18H2.
What are the key properties of 1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one?
1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one has a molecular weight of 453.51 g/mol, XLogP of 0.22, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 118048041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).