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

C35H39N5O4 — CID 57473390

About 6-tert-butyl-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-tert-butyl-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 57473390) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is 6-tert-butyl-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 Name: 6-tert-butyl-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: 57473390
• Molecular Formula: C35H39N5O4
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.30
• IUPAC Name: 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C35H39N5O4/c1-35(2,3)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(4)21-24)37-32-11-9-26(20-36-32)39-14-16-44-17-15-39/h5-11,18-21,41H,12-17,22H2,1-4H3,(H,36,37)
• InChIKey: CVAWHPNBSWJSFM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-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-tert-butyl-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 57473390) is 6-tert-butyl-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-tert-butyl-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-tert-butyl-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 Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O.

What is the InChIKey of 6-tert-butyl-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 CVAWHPNBSWJSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-35(2,3)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(4)21-24)37-32-11-9-26(20-36-32)39-14-16-44-17-15-39/h5-11,18-21,41H,12-17,22H2,1-4H3,(H,36,37).

What are the key properties of 6-tert-butyl-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-tert-butyl-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 593.73 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-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 57473390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).