4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid

C18H24N4O3 — CID 90374114

IUPAC4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid
SMILESO=C(NCCCCC1CCN(C(=O)O)CC1)c1cc2cnccc2[nH]1
InChIInChI=1S/C18H24N4O3/c23-17(16-11-14-12-19-8-4-15(14)21-16)20-7-2-1-3-13-5-9-22(10-6-13)18(24)25/h4,8,11-13,21H,1-3,5-7,9-10H2,(H,20,23)(H,24,25)
InChIKeyJJUASBAIDYZGEG-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.85
Rot. Bonds6

About 4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid

4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid (PubChem CID 90374114) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid
PubChem CID90374114
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid
SMILESO=C(NCCCCC1CCN(C(=O)O)CC1)c1cc2cnccc2[nH]1
InChIInChI=1S/C18H24N4O3/c23-17(16-11-14-12-19-8-4-15(14)21-16)20-7-2-1-3-13-5-9-22(10-6-13)18(24)25/h4,8,11-13,21H,1-3,5-7,9-10H2,(H,20,23)(H,24,25)
InChIKeyJJUASBAIDYZGEG-UHFFFAOYSA-N
XLogP2.85
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid (CID 90374114) is 4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid is O=C(NCCCCC1CCN(C(=O)O)CC1)c1cc2cnccc2[nH]1.
What is the InChIKey of 4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid?
The InChIKey is JJUASBAIDYZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-17(16-11-14-12-19-8-4-15(14)21-16)20-7-2-1-3-13-5-9-22(10-6-13)18(24)25/h4,8,11-13,21H,1-3,5-7,9-10H2,(H,20,23)(H,24,25).
What are the key properties of 4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid?
4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid has a molecular weight of 344.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)butyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90374114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).