2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

C25H30N6O3 — CID 118396223

IUPAC2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCc2cccc(N3CCN(C(=O)Cn4cnc5cccnc54)[C@H](C)C3)c2C1
InChIInChI=1S/C25H30N6O3/c1-18-13-28(22-7-3-5-19-8-10-29(14-20(19)22)24(33)16-34-2)11-12-31(18)23(32)15-30-17-27-21-6-4-9-26-25(21)30/h3-7,9,17-18H,8,10-16H2,1-2H3/t18-/m1/s1
InChIKeyLHSSCNDRCUHJRN-GOSISDBHSA-N
MW462.55 g/mol
LogP1.70
Rot. Bonds5

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118396223) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID118396223
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCc2cccc(N3CCN(C(=O)Cn4cnc5cccnc54)[C@H](C)C3)c2C1
InChIInChI=1S/C25H30N6O3/c1-18-13-28(22-7-3-5-19-8-10-29(14-20(19)22)24(33)16-34-2)11-12-31(18)23(32)15-30-17-27-21-6-4-9-26-25(21)30/h3-7,9,17-18H,8,10-16H2,1-2H3/t18-/m1/s1
InChIKeyLHSSCNDRCUHJRN-GOSISDBHSA-N
XLogP1.70
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 118396223) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is COCC(=O)N1CCc2cccc(N3CCN(C(=O)Cn4cnc5cccnc54)[C@H](C)C3)c2C1.
What is the InChIKey of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is LHSSCNDRCUHJRN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-18-13-28(22-7-3-5-19-8-10-29(14-20(19)22)24(33)16-34-2)11-12-31(18)23(32)15-30-17-27-21-6-4-9-26-25(21)30/h3-7,9,17-18H,8,10-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 462.55 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118396223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).