1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile

C17H24N4O — CID 123652810

IUPAC1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2CCCC2C#N)CC2CC(C#N)CC2C1
InChIInChI=1S/C17H24N4O/c1-17(7-13-5-12(9-18)6-14(13)8-17)20-11-16(22)21-4-2-3-15(21)10-19/h12-15,20H,2-8,11H2,1H3
InChIKeyGMZVBYHBTKMFOW-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.81
Rot. Bonds3

About 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 123652810) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID123652810
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2CCCC2C#N)CC2CC(C#N)CC2C1
InChIInChI=1S/C17H24N4O/c1-17(7-13-5-12(9-18)6-14(13)8-17)20-11-16(22)21-4-2-3-15(21)10-19/h12-15,20H,2-8,11H2,1H3
InChIKeyGMZVBYHBTKMFOW-UHFFFAOYSA-N
XLogP1.81
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

(2S)-1-[2-[[(3aS,6aR)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 90137008
5-amino-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid;5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N,N,5-trimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 161235100
(2S)-1-[2-[[(2R,3aR,6aR)-5-cyanospiro[2,3a,4,5,6,6a-hexahydro-1H-pentalene-3,1'-cyclopropane]-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 72721828
(2S)-1-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrolidine-2-carbonitrile
CID 24853327
(2S)-1-[2-[(9-fluoro-3-tricyclo[3.3.1.03,7]nonanyl)amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 141317208
(2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 139987544
1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 67440944
(2S)-1-[2-[[(3aR,6aS)-5-ethyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 143550239
1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 85349252
1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 143174590
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
(2S,4S)-1-[2-[[(3aR,6aS)-5-(aminomethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 126576787

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile (CID 123652810) is 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile is CC1(NCC(=O)N2CCCC2C#N)CC2CC(C#N)CC2C1.
What is the InChIKey of 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is GMZVBYHBTKMFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-17(7-13-5-12(9-18)6-14(13)8-17)20-11-16(22)21-4-2-3-15(21)10-19/h12-15,20H,2-8,11H2,1H3.
What are the key properties of 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 300.41 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 123652810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).