2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide

C33H35N5O4 — CID 71602877

About 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide

2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 71602877) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide
• PubChem CID: 71602877
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide
• SMILES: CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2cc(-c4ccc5c(c4)CCN(C)C5)ccc23)cc1
• InChI: InChI=1S/C33H35N5O4/c1-4-34-19-29(39)35-26-10-7-21(8-11-26)30-32-31(38(15-16-41-3)33(40)36-30)27-12-9-23(18-28(27)42-32)22-5-6-25-20-37(2)14-13-24(25)17-22/h5-12,17-18,34H,4,13-16,19-20H2,1-3H3,(H,35,39)
• InChIKey: SPNDPJKIQMYEMJ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide?

The IUPAC name of 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide (CID 71602877) is 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide.

What is the SMILES notation for 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide?

The canonical SMILES for 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide is CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2cc(-c4ccc5c(c4)CCN(C)C5)ccc23)cc1.

What is the InChIKey of 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide?

The InChIKey is SPNDPJKIQMYEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-4-34-19-29(39)35-26-10-7-21(8-11-26)30-32-31(38(15-16-41-3)33(40)36-30)27-12-9-23(18-28(27)42-32)22-5-6-25-20-37(2)14-13-24(25)17-22/h5-12,17-18,34H,4,13-16,19-20H2,1-3H3,(H,35,39).

What are the key properties of 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide?

2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 565.67 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 71602877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).