1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile

C18H21N7O — CID 68830071

IUPAC1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC2CC[C@@H](NCC(=O)N3CCC[C@H]3C#N)C2)c1C#N
InChIInChI=1S/C18H21N7O/c19-7-15-2-1-5-25(15)18(26)10-22-14-4-3-13(6-14)11-24-12-23-16(8-20)17(24)9-21/h12-15,22H,1-6,10-11H2/t13?,14-,15+/m1/s1
InChIKeyQPAMGHDYOHMUTC-DMJDIKPUSA-N
MW351.41 g/mol
LogP0.90
Rot. Bonds5

About 1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile

1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile (PubChem CID 68830071) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile
PubChem CID68830071
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC2CC[C@@H](NCC(=O)N3CCC[C@H]3C#N)C2)c1C#N
InChIInChI=1S/C18H21N7O/c19-7-15-2-1-5-25(15)18(26)10-22-14-4-3-13(6-14)11-24-12-23-16(8-20)17(24)9-21/h12-15,22H,1-6,10-11H2/t13?,14-,15+/m1/s1
InChIKeyQPAMGHDYOHMUTC-DMJDIKPUSA-N
XLogP0.90
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile (CID 68830071) is 1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(CC2CC[C@@H](NCC(=O)N3CCC[C@H]3C#N)C2)c1C#N.
What is the InChIKey of 1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is QPAMGHDYOHMUTC-DMJDIKPUSA-N. The full InChI is InChI=1S/C18H21N7O/c19-7-15-2-1-5-25(15)18(26)10-22-14-4-3-13(6-14)11-24-12-23-16(8-20)17(24)9-21/h12-15,22H,1-6,10-11H2/t13?,14-,15+/m1/s1.
What are the key properties of 1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile?
1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 351.41 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 68830071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).