6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one

C36H37N5O5 — CID 140616864

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCn1c(Nc2ccc(CC(=O)N3CCOCC3)cc2)c(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)ncc1=O
InChIInChI=1S/C36H37N5O5/c1-39-33(44)21-37-34(35(39)38-27-10-5-23(6-11-27)19-32(43)40-15-17-46-18-16-40)29-3-2-4-31(30(29)22-42)41-14-13-26-20-25(24-7-8-24)9-12-28(26)36(41)45/h2-6,9-12,20-21,24,38,42H,7-8,13-19,22H2,1H3
InChIKeyXKDUADXJKUBMFW-UHFFFAOYSA-N
MW619.72 g/mol
LogP4.16
Rot. Bonds8

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 140616864) has the molecular formula C36H37N5O5 and a molecular weight of 619.72 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID140616864
Molecular FormulaC36H37N5O5
Molecular Weight619.72 g/mol
Exact Mass619.28
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCn1c(Nc2ccc(CC(=O)N3CCOCC3)cc2)c(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)ncc1=O
InChIInChI=1S/C36H37N5O5/c1-39-33(44)21-37-34(35(39)38-27-10-5-23(6-11-27)19-32(43)40-15-17-46-18-16-40)29-3-2-4-31(30(29)22-42)41-14-13-26-20-25(24-7-8-24)9-12-28(26)36(41)45/h2-6,9-12,20-21,24,38,42H,7-8,13-19,22H2,1H3
InChIKeyXKDUADXJKUBMFW-UHFFFAOYSA-N
XLogP4.16
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.72
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-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-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 140616864) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is Cn1c(Nc2ccc(CC(=O)N3CCOCC3)cc2)c(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)ncc1=O.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is XKDUADXJKUBMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5/c1-39-33(44)21-37-34(35(39)38-27-10-5-23(6-11-27)19-32(43)40-15-17-46-18-16-40)29-3-2-4-31(30(29)22-42)41-14-13-26-20-25(24-7-8-24)9-12-28(26)36(41)45/h2-6,9-12,20-21,24,38,42H,7-8,13-19,22H2,1H3.
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 619.72 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-3-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 140616864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).