[2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate

C38H35N5O5 — CID 121249759

IUPAC[2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccnc3nc(-c4ccc(C(=O)N5CCOCC5)cc4)[nH]c23)cccc1N1CCc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C38H35N5O5/c1-23(44)48-22-32-30(3-2-4-33(32)43-16-14-28-21-27(24-5-6-24)11-12-29(28)38(43)46)31-13-15-39-36-34(31)40-35(41-36)25-7-9-26(10-8-25)37(45)42-17-19-47-20-18-42/h2-4,7-13,15,21,24H,5-6,14,16-20,22H2,1H3,(H,39,40,41)
InChIKeyQSJMVNZXRIGRHI-UHFFFAOYSA-N
MW641.73 g/mol
LogP5.91
Rot. Bonds7

About [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate

[2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate (PubChem CID 121249759) has the molecular formula C38H35N5O5 and a molecular weight of 641.73 g/mol. Its IUPAC name is [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate
PubChem CID121249759
Molecular FormulaC38H35N5O5
Molecular Weight641.73 g/mol
Exact Mass641.26
IUPAC Name[2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccnc3nc(-c4ccc(C(=O)N5CCOCC5)cc4)[nH]c23)cccc1N1CCc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C38H35N5O5/c1-23(44)48-22-32-30(3-2-4-33(32)43-16-14-28-21-27(24-5-6-24)11-12-29(28)38(43)46)31-13-15-39-36-34(31)40-35(41-36)25-7-9-26(10-8-25)37(45)42-17-19-47-20-18-42/h2-4,7-13,15,21,24H,5-6,14,16-20,22H2,1H3,(H,39,40,41)
InChIKeyQSJMVNZXRIGRHI-UHFFFAOYSA-N
XLogP5.91
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate (CID 121249759) is [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2ccnc3nc(-c4ccc(C(=O)N5CCOCC5)cc4)[nH]c23)cccc1N1CCc2cc(C3CC3)ccc2C1=O.
What is the InChIKey of [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate?
The InChIKey is QSJMVNZXRIGRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O5/c1-23(44)48-22-32-30(3-2-4-33(32)43-16-14-28-21-27(24-5-6-24)11-12-29(28)38(43)46)31-13-15-39-36-34(31)40-35(41-36)25-7-9-26(10-8-25)37(45)42-17-19-47-20-18-42/h2-4,7-13,15,21,24H,5-6,14,16-20,22H2,1H3,(H,39,40,41).
What are the key properties of [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate?
[2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate has a molecular weight of 641.73 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate is sourced from PubChem (CID 121249759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).