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

C62H70N10O6 — CID 158317087

IUPAC1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;ethyl 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)O)C5)cc4)ccn23)c1.CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(CN5CCCC(C)(C(=O)OCC)C5)cc4)ccn23)c1
InChIInChI=1S/C32H37N5O3.C30H33N5O3/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;1-3-31-29(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/h6,8-14,17-20H,4-5,7,15-16,21-22H2,1-3H3,(H2,33,35,39);4,6-12,15-18H,3,5,13-14,19-20H2,1-2H3,(H,36,37)(H2,31,33,38)
InChIKeyGOJUISQIDSVMLT-UHFFFAOYSA-N
MW1051.31 g/mol
LogP11.47
Rot. Bonds15

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

1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate (PubChem CID 158317087) has the molecular formula C62H70N10O6 and a molecular weight of 1051.31 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;ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Name1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate
PubChem CID158317087
Molecular FormulaC62H70N10O6
Molecular Weight1051.31 g/mol
Exact Mass1050.55
IUPAC Name1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;ethyl 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)O)C5)cc4)ccn23)c1.CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(CN5CCCC(C)(C(=O)OCC)C5)cc4)ccn23)c1
InChIInChI=1S/C32H37N5O3.C30H33N5O3/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;1-3-31-29(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/h6,8-14,17-20H,4-5,7,15-16,21-22H2,1-3H3,(H2,33,35,39);4,6-12,15-18H,3,5,13-14,19-20H2,1-2H3,(H,36,37)(H2,31,33,38)
InChIKeyGOJUISQIDSVMLT-UHFFFAOYSA-N
XLogP11.47
TPSA186.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.31
LogP ≤ 511.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate with MolForge

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Related Compounds

2,2-dimethyl-3-phenyl-3-(3-phenylimidazo[1,5-a]pyridin-7-yl)propan-1-amine;2,2-dimethyl-3-phenyl-3-(3-phenylimidazo[1,5-a]pyridin-7-yl)propanoic acid;bis(N-[2,2-dimethyl-3-phenyl-3-(3-phenylimidazo[1,5-a]pyridin-7-yl)propyl]-2,2,2-trifluoroacetamide)
CID 158259551
Tert-butyl 2-[1-[5-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]piperidin-4-yl]acetate
CID 161293882
3-[5-[1-[6-Cyclopropyl-5-(trifluoromethyl)-3-pyridinyl]-7-[[1-(ethoxymethyl)cyclopentyl]methyl-methylamino]imidazo[4,5-b]pyridin-2-yl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 175830370
methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11262974
methyl N-[1-[[3-hydroxy-5-[[2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11308918
1-[[4-[3-[3-(Ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid
CID 59320976
Ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate
CID 59321027
[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67405984
[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67409071
[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67409076
1-[[4-[3-[3-(Ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;formic acid
CID 68596907
methyl N-[1-[[4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 68771691

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;ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
The IUPAC name of 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate (CID 158317087) is 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;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 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
The canonical SMILES for 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;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)O)C5)cc4)ccn23)c1.CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(CN5CCCC(C)(C(=O)OCC)C5)cc4)ccn23)c1.
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;ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
The InChIKey is GOJUISQIDSVMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3.C30H33N5O3/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;1-3-31-29(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/h6,8-14,17-20H,4-5,7,15-16,21-22H2,1-3H3,(H2,33,35,39);4,6-12,15-18H,3,5,13-14,19-20H2,1-2H3,(H,36,37)(H2,31,33,38).
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;ethyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate?
1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylic acid;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 1051.31 g/mol, XLogP of 11.47, 15 rotatable bonds, 5 hydrogen bond donors, and 11 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;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 158317087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).