formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate

C31H33N5O4 — CID 87510449

IUPACformyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate
SMILESCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(CN5CCCC(C)(C(=O)OC=O)C5)cc4)ccn23)c1
InChIInChI=1S/C31H33N5O4/c1-3-32-30(39)34-26-7-4-6-25(16-26)27-18-33-28-17-24(12-15-36(27)28)23-10-8-22(9-11-23)19-35-14-5-13-31(2,20-35)29(38)40-21-37/h4,6-12,15-18,21H,3,5,13-14,19-20H2,1-2H3,(H2,32,34,39)
InChIKeyFDCHPZRLFACQEI-UHFFFAOYSA-N
MW539.64 g/mol
LogP5.11
Rot. Bonds8

About formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate

formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate (PubChem CID 87510449) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameformyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate
PubChem CID87510449
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Nameformyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate
SMILESCCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(CN5CCCC(C)(C(=O)OC=O)C5)cc4)ccn23)c1
InChIInChI=1S/C31H33N5O4/c1-3-32-30(39)34-26-7-4-6-25(16-26)27-18-33-28-17-24(12-15-36(27)28)23-10-8-22(9-11-23)19-35-14-5-13-31(2,20-35)29(38)40-21-37/h4,6-12,15-18,21H,3,5,13-14,19-20H2,1-2H3,(H2,32,34,39)
InChIKeyFDCHPZRLFACQEI-UHFFFAOYSA-N
XLogP5.11
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
The IUPAC name of formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate (CID 87510449) is formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
The canonical SMILES for formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate is CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(CN5CCCC(C)(C(=O)OC=O)C5)cc4)ccn23)c1.
What is the InChIKey of formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
The InChIKey is FDCHPZRLFACQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-3-32-30(39)34-26-7-4-6-25(16-26)27-18-33-28-17-24(12-15-36(27)28)23-10-8-22(9-11-23)19-35-14-5-13-31(2,20-35)29(38)40-21-37/h4,6-12,15-18,21H,3,5,13-14,19-20H2,1-2H3,(H2,32,34,39).
What are the key properties of formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate has a molecular weight of 539.64 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 87510449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).