3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide

C29H29BrCl2N6O5 — CID 10818426

IUPAC3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1
InChIInChI=1S/C29H29BrCl2N6O5/c1-17-26(30)38-12-5-8-23(27(38)35-17)43-16-20-21(31)9-10-22(25(20)32)37(2)24(39)15-34-29(41)36-19-7-4-6-18(14-19)28(40)33-11-13-42-3/h4-10,12,14H,11,13,15-16H2,1-3H3,(H,33,40)(H2,34,36,41)
InChIKeyZWSPQXANHVAXRN-UHFFFAOYSA-N
MW692.40 g/mol
LogP5.45
Rot. Bonds11

About 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide

3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide (PubChem CID 10818426) has the molecular formula C29H29BrCl2N6O5 and a molecular weight of 692.40 g/mol. Its IUPAC name is 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide
PubChem CID10818426
Molecular FormulaC29H29BrCl2N6O5
Molecular Weight692.40 g/mol
Exact Mass690.08
IUPAC Name3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1
InChIInChI=1S/C29H29BrCl2N6O5/c1-17-26(30)38-12-5-8-23(27(38)35-17)43-16-20-21(31)9-10-22(25(20)32)37(2)24(39)15-34-29(41)36-19-7-4-6-18(14-19)28(40)33-11-13-42-3/h4-10,12,14H,11,13,15-16H2,1-3H3,(H,33,40)(H2,34,36,41)
InChIKeyZWSPQXANHVAXRN-UHFFFAOYSA-N
XLogP5.45
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.40
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide (CID 10818426) is 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.
What is the InChIKey of 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide?
The InChIKey is ZWSPQXANHVAXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrCl2N6O5/c1-17-26(30)38-12-5-8-23(27(38)35-17)43-16-20-21(31)9-10-22(25(20)32)37(2)24(39)15-34-29(41)36-19-7-4-6-18(14-19)28(40)33-11-13-42-3/h4-10,12,14H,11,13,15-16H2,1-3H3,(H,33,40)(H2,34,36,41).
What are the key properties of 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide?
3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide has a molecular weight of 692.40 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 10818426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).