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

C32H37N5O3 — CID 59321027

IUPACethyl 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)OCC)C5)cc4)ccn23)c1
InChIInChI=1S/C32H37N5O3/c1-4-33-31(39)35-27-9-6-8-26(18-27)28-20-34-29-19-25(14-17-37(28)29)24-12-10-23(11-13-24)21-36-16-7-15-32(3,22-36)30(38)40-5-2/h6,8-14,17-20H,4-5,7,15-16,21-22H2,1-3H3,(H2,33,35,39)
InChIKeyUJCFRCVRYVCCJU-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.97
Rot. Bonds8

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

ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate (PubChem CID 59321027) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate
PubChem CID59321027
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Nameethyl 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)OCC)C5)cc4)ccn23)c1
InChIInChI=1S/C32H37N5O3/c1-4-33-31(39)35-27-9-6-8-26(18-27)28-20-34-29-19-25(14-17-37(28)29)24-12-10-23(11-13-24)21-36-16-7-15-32(3,22-36)30(38)40-5-2/h6,8-14,17-20H,4-5,7,15-16,21-22H2,1-3H3,(H2,33,35,39)
InChIKeyUJCFRCVRYVCCJU-UHFFFAOYSA-N
XLogP5.97
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate (CID 59321027) is ethyl 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 ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 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)OCC)C5)cc4)ccn23)c1.
What is the InChIKey of ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
The InChIKey is UJCFRCVRYVCCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-4-33-31(39)35-27-9-6-8-26(18-27)28-20-34-29-19-25(14-17-37(28)29)24-12-10-23(11-13-24)21-36-16-7-15-32(3,22-36)30(38)40-5-2/h6,8-14,17-20H,4-5,7,15-16,21-22H2,1-3H3,(H2,33,35,39).
What are the key properties of ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate has a molecular weight of 539.68 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 59321027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).