1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C17H29N5O — CID 71872007

IUPAC1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(Cc3nccn3C)CC2C)CC1
InChIInChI=1S/C17H29N5O/c1-14-11-20(13-17-18-5-8-19(17)3)12-16(14)22-7-4-6-21(9-10-22)15(2)23/h5,8,14,16H,4,6-7,9-13H2,1-3H3
InChIKeyFGNAURCBEZQFSG-UHFFFAOYSA-N
MW319.45 g/mol
LogP0.79
Rot. Bonds3

About 1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71872007) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID71872007
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(Cc3nccn3C)CC2C)CC1
InChIInChI=1S/C17H29N5O/c1-14-11-20(13-17-18-5-8-19(17)3)12-16(14)22-7-4-6-21(9-10-22)15(2)23/h5,8,14,16H,4,6-7,9-13H2,1-3H3
InChIKeyFGNAURCBEZQFSG-UHFFFAOYSA-N
XLogP0.79
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 71872007) is 1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CN(Cc3nccn3C)CC2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is FGNAURCBEZQFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-14-11-20(13-17-18-5-8-19(17)3)12-16(14)22-7-4-6-21(9-10-22)15(2)23/h5,8,14,16H,4,6-7,9-13H2,1-3H3.
What are the key properties of 1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 319.45 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71872007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).