methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate

C26H25N5O5 — CID 23996618

IUPACmethyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
SMILESCOC(=O)CNc1c(-c2ccc3c(c2)OCO3)nc2c(C(=O)NCc3cccc(CN)c3)cccn12
InChIInChI=1S/C26H25N5O5/c1-34-22(32)14-28-25-23(18-7-8-20-21(11-18)36-15-35-20)30-24-19(6-3-9-31(24)25)26(33)29-13-17-5-2-4-16(10-17)12-27/h2-11,28H,12-15,27H2,1H3,(H,29,33)
InChIKeyXQKHTIKMYJQGKO-UHFFFAOYSA-N
MW487.52 g/mol
LogP2.70
Rot. Bonds8

About methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate

methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate (PubChem CID 23996618) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
PubChem CID23996618
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Namemethyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
SMILESCOC(=O)CNc1c(-c2ccc3c(c2)OCO3)nc2c(C(=O)NCc3cccc(CN)c3)cccn12
InChIInChI=1S/C26H25N5O5/c1-34-22(32)14-28-25-23(18-7-8-20-21(11-18)36-15-35-20)30-24-19(6-3-9-31(24)25)26(33)29-13-17-5-2-4-16(10-17)12-27/h2-11,28H,12-15,27H2,1H3,(H,29,33)
InChIKeyXQKHTIKMYJQGKO-UHFFFAOYSA-N
XLogP2.70
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carboxamide
CID 23963571
methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 23796751
methyl 2-[[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 23768915
N-[[3-(aminomethyl)phenyl]methyl]-3-(2,6-dimethylanilino)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-8-carboxamide
CID 23878608
2-[[2-(1,3-benzodioxol-5-yl)-3-(benzylamino)imidazo[1,2-a]pyridine-8-carbonyl]amino]propanoic acid
CID 23996010
N-[[3-(aminomethyl)phenyl]methyl]-3-(cyclohexylamino)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-8-carboxamide
CID 23741416
N-(1,3-benzodioxol-5-ylmethyl)-2,8-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 70689272
5-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22520135
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-(1,3-benzodioxol-5-ylmethyl)-3-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46328091
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-(2-phenylethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2016107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate?
The IUPAC name of methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate (CID 23996618) is methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate is COC(=O)CNc1c(-c2ccc3c(c2)OCO3)nc2c(C(=O)NCc3cccc(CN)c3)cccn12.
What is the InChIKey of methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate?
The InChIKey is XQKHTIKMYJQGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-34-22(32)14-28-25-23(18-7-8-20-21(11-18)36-15-35-20)30-24-19(6-3-9-31(24)25)26(33)29-13-17-5-2-4-16(10-17)12-27/h2-11,28H,12-15,27H2,1H3,(H,29,33).
What are the key properties of methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate?
methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate has a molecular weight of 487.52 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate is sourced from PubChem (CID 23996618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).