1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid

C31H35N5O5 — CID 68596907

IUPAC1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid
SMILESCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(CN5CCCC(C)(C(=O)O)C5)cc4)ccn23)c1.O=CO
InChIInChI=1S/C30H33N5O3.CH2O2/c1-3-31-29(38)33-25-7-4-6-24(16-25)26-18-32-27-17-23(12-15-35(26)27)22-10-8-21(9-11-22)19-34-14-5-13-30(2,20-34)28(36)37;2-1-3/h4,6-12,15-18H,3,5,13-14,19-20H2,1-2H3,(H,36,37)(H2,31,33,38);1H,(H,2,3)
InChIKeyKARNRXVEZBKQMV-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.20
Rot. Bonds7

About 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid

1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid (PubChem CID 68596907) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid
PubChem CID68596907
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid
SMILESCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(CN5CCCC(C)(C(=O)O)C5)cc4)ccn23)c1.O=CO
InChIInChI=1S/C30H33N5O3.CH2O2/c1-3-31-29(38)33-25-7-4-6-24(16-25)26-18-32-27-17-23(12-15-35(26)27)22-10-8-21(9-11-22)19-34-14-5-13-30(2,20-34)28(36)37;2-1-3/h4,6-12,15-18H,3,5,13-14,19-20H2,1-2H3,(H,36,37)(H2,31,33,38);1H,(H,2,3)
InChIKeyKARNRXVEZBKQMV-UHFFFAOYSA-N
XLogP5.20
TPSA136.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid?
The IUPAC name of 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid (CID 68596907) is 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid?
The canonical SMILES for 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid is CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(CN5CCCC(C)(C(=O)O)C5)cc4)ccn23)c1.O=CO.
What is the InChIKey of 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid?
The InChIKey is KARNRXVEZBKQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3.CH2O2/c1-3-31-29(38)33-25-7-4-6-24(16-25)26-18-32-27-17-23(12-15-35(26)27)22-10-8-21(9-11-22)19-34-14-5-13-30(2,20-34)28(36)37;2-1-3/h4,6-12,15-18H,3,5,13-14,19-20H2,1-2H3,(H,36,37)(H2,31,33,38);1H,(H,2,3).
What are the key properties of 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid?
1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid has a molecular weight of 557.65 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 68596907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).