N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

C16H19N3O2 — CID 123772009

IUPACN-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCC1(O)CC2CN(C(=O)Nc3cccc(C#N)c3)CC2C1
InChIInChI=1S/C16H19N3O2/c1-16(21)6-12-9-19(10-13(12)7-16)15(20)18-14-4-2-3-11(5-14)8-17/h2-5,12-13,21H,6-7,9-10H2,1H3,(H,18,20)
InChIKeyZGUJUPBGIQQELA-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.18
Rot. Bonds1

About N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide

N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (PubChem CID 123772009) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
PubChem CID123772009
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
SMILESCC1(O)CC2CN(C(=O)Nc3cccc(C#N)c3)CC2C1
InChIInChI=1S/C16H19N3O2/c1-16(21)6-12-9-19(10-13(12)7-16)15(20)18-14-4-2-3-11(5-14)8-17/h2-5,12-13,21H,6-7,9-10H2,1H3,(H,18,20)
InChIKeyZGUJUPBGIQQELA-UHFFFAOYSA-N
XLogP2.18
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyanophenyl)-3,5-dimethylpiperazine-1-carboxamide
CID 63872709
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(3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide
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N-(3-cyanophenyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
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N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
S-methyl N-(3-cyanophenyl)carbamothioate
CID 134122988
(3S)-N-(3-cyanophenyl)-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide
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CID 80702946

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide (CID 123772009) is N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is CC1(O)CC2CN(C(=O)Nc3cccc(C#N)c3)CC2C1.
What is the InChIKey of N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is ZGUJUPBGIQQELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-16(21)6-12-9-19(10-13(12)7-16)15(20)18-14-4-2-3-11(5-14)8-17/h2-5,12-13,21H,6-7,9-10H2,1H3,(H,18,20).
What are the key properties of N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide?
N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 285.35 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 123772009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).