2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid

C15H19N3O3 — CID 115560835

IUPAC2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNC(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C15H19N3O3/c19-14(20)10-4-5-16-13(6-10)7-17-15(21)18-8-11-2-1-3-12(11)9-18/h4-6,11-12H,1-3,7-9H2,(H,17,21)(H,19,20)
InChIKeyVTCQITBKRKCLGW-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.72
Rot. Bonds3

About 2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid

2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 115560835) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid
PubChem CID115560835
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNC(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C15H19N3O3/c19-14(20)10-4-5-16-13(6-10)7-17-15(21)18-8-11-2-1-3-12(11)9-18/h4-6,11-12H,1-3,7-9H2,(H,17,21)(H,19,20)
InChIKeyVTCQITBKRKCLGW-UHFFFAOYSA-N
XLogP1.72
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid (CID 115560835) is 2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CNC(=O)N2CC3CCCC3C2)c1.
What is the InChIKey of 2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is VTCQITBKRKCLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c19-14(20)10-4-5-16-13(6-10)7-17-15(21)18-8-11-2-1-3-12(11)9-18/h4-6,11-12H,1-3,7-9H2,(H,17,21)(H,19,20).
What are the key properties of 2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid?
2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 115560835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).