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

C33H36N6O4 — CID 44548805

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

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44548805) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 44548805
• Molecular Formula: C33H36N6O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4cccc(N5CC[C@@H](O)C5)n4)c(=O)n(C)c3)c1CO)C2=O
• InChI: InChI=1S/C33H36N6O4/c1-36(2)23-10-11-26-21(16-23)12-15-39(32(26)42)29-7-4-6-25(27(29)20-40)22-17-28(33(43)37(3)18-22)34-30-8-5-9-31(35-30)38-14-13-24(41)19-38/h4-11,16-18,24,40-41H,12-15,19-20H2,1-3H3,(H,34,35)/t24-/m1/s1
• InChIKey: WODFOQBXJFPWDK-XMMPIXPASA-N
• XLogP: 3.52
• TPSA: 114.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 44548805) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4cccc(N5CC[C@@H](O)C5)n4)c(=O)n(C)c3)c1CO)C2=O.

What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is WODFOQBXJFPWDK-XMMPIXPASA-N. The full InChI is InChI=1S/C33H36N6O4/c1-36(2)23-10-11-26-21(16-23)12-15-39(32(26)42)29-7-4-6-25(27(29)20-40)22-17-28(33(43)37(3)18-22)34-30-8-5-9-31(35-30)38-14-13-24(41)19-38/h4-11,16-18,24,40-41H,12-15,19-20H2,1-3H3,(H,34,35)/t24-/m1/s1.

What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 580.69 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44548805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).