(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride

C16H26ClN5O2 — CID 68627002

IUPAC(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride
SMILESCNC(=O)N1C[C@H]2CC(NCC(=O)N3CCCC3C#N)C[C@H]2C1.Cl
InChIInChI=1S/C16H25N5O2.ClH/c1-18-16(23)20-9-11-5-13(6-12(11)10-20)19-8-15(22)21-4-2-3-14(21)7-17;/h11-14,19H,2-6,8-10H2,1H3,(H,18,23);1H/t11-,12+,13?,14?;
InChIKeyXBQLTBWJVUXZJJ-VLPUPSJZSA-N
MW355.87 g/mol
LogP0.56
Rot. Bonds3

About (3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride

(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride (PubChem CID 68627002) has the molecular formula C16H26ClN5O2 and a molecular weight of 355.87 g/mol. Its IUPAC name is (3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride
PubChem CID68627002
Molecular FormulaC16H26ClN5O2
Molecular Weight355.87 g/mol
Exact Mass355.18
IUPAC Name(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride
SMILESCNC(=O)N1C[C@H]2CC(NCC(=O)N3CCCC3C#N)C[C@H]2C1.Cl
InChIInChI=1S/C16H25N5O2.ClH/c1-18-16(23)20-9-11-5-13(6-12(11)10-20)19-8-15(22)21-4-2-3-14(21)7-17;/h11-14,19H,2-6,8-10H2,1H3,(H,18,23);1H/t11-,12+,13?,14?;
InChIKeyXBQLTBWJVUXZJJ-VLPUPSJZSA-N
XLogP0.56
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 68627003
methyl (3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 24999330
(2S)-1-[2-[[2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 68777223
1-[2-[[5-(diethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 141140317
(3aR,6aS)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;acetic acid;methylcyclohexane
CID 143839238
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;acetic acid;toluene
CID 143839255
(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-one;(3aR,6aS)-2-(pyrrolidine-1-carbonyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-one;tris((2S)-1-[2-[[(3aS,6aR)-2-(pyrrolidine-1-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]acetyl]pyrrolidine-2-carbonitrile);(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;hydrochloride
CID 169425689
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297
4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 70020534
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride
CID 140558198
(2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11588381

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of (3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride (CID 68627002) is (3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for (3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for (3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride is CNC(=O)N1C[C@H]2CC(NCC(=O)N3CCCC3C#N)C[C@H]2C1.Cl.
What is the InChIKey of (3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride?
The InChIKey is XBQLTBWJVUXZJJ-VLPUPSJZSA-N. The full InChI is InChI=1S/C16H25N5O2.ClH/c1-18-16(23)20-9-11-5-13(6-12(11)10-20)19-8-15(22)21-4-2-3-14(21)7-17;/h11-14,19H,2-6,8-10H2,1H3,(H,18,23);1H/t11-,12+,13?,14?;.
What are the key properties of (3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride?
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 68627002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).