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

C28H31N7O — CID 118396039

IUPAC2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCc3cccc([C@]4(C)CNCCN4C(=O)Cn4cnc5cccnc54)c3C2)nc1
InChIInChI=1S/C28H31N7O/c1-20-8-9-25(31-15-20)33-13-10-21-5-3-6-23(22(21)16-33)28(2)18-29-12-14-35(28)26(36)17-34-19-32-24-7-4-11-30-27(24)34/h3-9,11,15,19,29H,10,12-14,16-18H2,1-2H3/t28-/m0/s1
InChIKeyNYBAEVWEHUAFME-NDEPHWFRSA-N
MW481.60 g/mol
LogP3.04
Rot. Bonds4

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

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396039) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
PubChem CID118396039
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCc3cccc([C@]4(C)CNCCN4C(=O)Cn4cnc5cccnc54)c3C2)nc1
InChIInChI=1S/C28H31N7O/c1-20-8-9-25(31-15-20)33-13-10-21-5-3-6-23(22(21)16-33)28(2)18-29-12-14-35(28)26(36)17-34-19-32-24-7-4-11-30-27(24)34/h3-9,11,15,19,29H,10,12-14,16-18H2,1-2H3/t28-/m0/s1
InChIKeyNYBAEVWEHUAFME-NDEPHWFRSA-N
XLogP3.04
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-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)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396039) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is Cc1ccc(N2CCc3cccc([C@]4(C)CNCCN4C(=O)Cn4cnc5cccnc54)c3C2)nc1.
What is the InChIKey of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
The InChIKey is NYBAEVWEHUAFME-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31N7O/c1-20-8-9-25(31-15-20)33-13-10-21-5-3-6-23(22(21)16-33)28(2)18-29-12-14-35(28)26(36)17-34-19-32-24-7-4-11-30-27(24)34/h3-9,11,15,19,29H,10,12-14,16-18H2,1-2H3/t28-/m0/s1.
What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 481.60 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 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)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).