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

C36H33N5O4 — CID 121249827

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(-c2nc3nccc(-c4cccc(N5CCc6cc(C7CC7)ccc6C5=O)c4CO)c3[nH]2)cc1)N1CCOCC1
InChIInChI=1S/C36H33N5O4/c42-21-30-28(2-1-3-31(30)41-15-13-26-20-25(22-4-5-22)10-11-27(26)36(41)44)29-12-14-37-34-32(29)38-33(39-34)23-6-8-24(9-7-23)35(43)40-16-18-45-19-17-40/h1-3,6-12,14,20,22,42H,4-5,13,15-19,21H2,(H,37,38,39)
InChIKeyASDISEGGKCJHQC-UHFFFAOYSA-N
MW599.69 g/mol
LogP5.34
Rot. Bonds6

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 121249827) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID121249827
Molecular FormulaC36H33N5O4
Molecular Weight599.69 g/mol
Exact Mass599.25
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(-c2nc3nccc(-c4cccc(N5CCc6cc(C7CC7)ccc6C5=O)c4CO)c3[nH]2)cc1)N1CCOCC1
InChIInChI=1S/C36H33N5O4/c42-21-30-28(2-1-3-31(30)41-15-13-26-20-25(22-4-5-22)10-11-27(26)36(41)44)29-12-14-37-34-32(29)38-33(39-34)23-6-8-24(9-7-23)35(43)40-16-18-45-19-17-40/h1-3,6-12,14,20,22,42H,4-5,13,15-19,21H2,(H,37,38,39)
InChIKeyASDISEGGKCJHQC-UHFFFAOYSA-N
XLogP5.34
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 121249827) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one is O=C(c1ccc(-c2nc3nccc(-c4cccc(N5CCc6cc(C7CC7)ccc6C5=O)c4CO)c3[nH]2)cc1)N1CCOCC1.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ASDISEGGKCJHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O4/c42-21-30-28(2-1-3-31(30)41-15-13-26-20-25(22-4-5-22)10-11-27(26)36(41)44)29-12-14-37-34-32(29)38-33(39-34)23-6-8-24(9-7-23)35(43)40-16-18-45-19-17-40/h1-3,6-12,14,20,22,42H,4-5,13,15-19,21H2,(H,37,38,39).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 599.69 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 121249827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).