6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one

C36H36N4O5 — CID 143843139

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1C(=O)C=C(c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)C=C1Nc1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C36H36N4O5/c1-22-31(38-34-10-8-26(20-37-34)35(43)39-13-15-45-16-14-39)18-27(19-33(22)42)28-3-2-4-32(30(28)21-41)40-12-11-25-17-24(23-5-6-23)7-9-29(25)36(40)44/h2-4,7-10,17-20,22-23,41H,5-6,11-16,21H2,1H3,(H,37,38)
InChIKeyQTVFNYHTXZQAQJ-UHFFFAOYSA-N
MW604.71 g/mol
LogP4.72
Rot. Bonds7

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 143843139) has the molecular formula C36H36N4O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID143843139
Molecular FormulaC36H36N4O5
Molecular Weight604.71 g/mol
Exact Mass604.27
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1C(=O)C=C(c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)C=C1Nc1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C36H36N4O5/c1-22-31(38-34-10-8-26(20-37-34)35(43)39-13-15-45-16-14-39)18-27(19-33(22)42)28-3-2-4-32(30(28)21-41)40-12-11-25-17-24(23-5-6-23)7-9-29(25)36(40)44/h2-4,7-10,17-20,22-23,41H,5-6,11-16,21H2,1H3,(H,37,38)
InChIKeyQTVFNYHTXZQAQJ-UHFFFAOYSA-N
XLogP4.72
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-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-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 143843139) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one is CC1C(=O)C=C(c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)C=C1Nc1ccc(C(=O)N2CCOCC2)cn1.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is QTVFNYHTXZQAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O5/c1-22-31(38-34-10-8-26(20-37-34)35(43)39-13-15-45-16-14-39)18-27(19-33(22)42)28-3-2-4-32(30(28)21-41)40-12-11-25-17-24(23-5-6-23)7-9-29(25)36(40)44/h2-4,7-10,17-20,22-23,41H,5-6,11-16,21H2,1H3,(H,37,38).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 604.71 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143843139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).