N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide

C31H33N5O4 — CID 164619964

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide (PubChem CID 164619964) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
• PubChem CID: 164619964
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
• SMILES: COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4cccc(O)c4)n3)c1)CC2
• InChI: InChI=1S/C31H33N5O4/c1-20-7-8-23(16-27(20)35-31-33-11-9-26(34-31)22-5-4-6-25(37)15-22)30(38)32-12-14-36-13-10-21-17-28(39-2)29(40-3)18-24(21)19-36/h4-9,11,15-18,37H,10,12-14,19H2,1-3H3,(H,32,38)(H,33,34,35)
• InChIKey: ONVUQZXBGONGOR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?

The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide (CID 164619964) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide is COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4cccc(O)c4)n3)c1)CC2.

What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?

The InChIKey is ONVUQZXBGONGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-20-7-8-23(16-27(20)35-31-33-11-9-26(34-31)22-5-4-6-25(37)15-22)30(38)32-12-14-36-13-10-21-17-28(39-2)29(40-3)18-24(21)19-36/h4-9,11,15-18,37H,10,12-14,19H2,1-3H3,(H,32,38)(H,33,34,35).

What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide?

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide has a molecular weight of 539.64 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 164619964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).