6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one

C34H38N6O4 — CID 44547386

IUPAC6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O
InChIInChI=1S/C34H38N6O4/c1-4-37(2)25-8-10-28-23(18-25)12-13-40(33(28)42)31-7-5-6-27(29(31)22-41)24-19-30(34(43)38(3)21-24)36-32-11-9-26(20-35-32)39-14-16-44-17-15-39/h5-11,18-21,41H,4,12-17,22H2,1-3H3,(H,35,36)
InChIKeyBPYAXBMGPSHBRO-UHFFFAOYSA-N
MW594.72 g/mol
LogP4.18
Rot. Bonds8

About 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one

6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44547386) has the molecular formula C34H38N6O4 and a molecular weight of 594.72 g/mol. Its IUPAC name is 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44547386
Molecular FormulaC34H38N6O4
Molecular Weight594.72 g/mol
Exact Mass594.30
IUPAC Name6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O
InChIInChI=1S/C34H38N6O4/c1-4-37(2)25-8-10-28-23(18-25)12-13-40(33(28)42)31-7-5-6-27(29(31)22-41)24-19-30(34(43)38(3)21-24)36-32-11-9-26(20-35-32)39-14-16-44-17-15-39/h5-11,18-21,41H,4,12-17,22H2,1-3H3,(H,35,36)
InChIKeyBPYAXBMGPSHBRO-UHFFFAOYSA-N
XLogP4.18
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 44547386) is 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is CCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O.
What is the InChIKey of 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BPYAXBMGPSHBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O4/c1-4-37(2)25-8-10-28-23(18-25)12-13-40(33(28)42)31-7-5-6-27(29(31)22-41)24-19-30(34(43)38(3)21-24)36-32-11-9-26(20-35-32)39-14-16-44-17-15-39/h5-11,18-21,41H,4,12-17,22H2,1-3H3,(H,35,36).
What are the key properties of 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 594.72 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44547386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).