N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide

C29H30N4O5 — CID 66907457

About N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide

N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide (PubChem CID 66907457) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide
• PubChem CID: 66907457
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide
• SMILES: COc1cc(CNC2CC2)cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
• InChI: InChI=1S/C29H30N4O5/c1-35-23-11-19(16-30-20-6-7-20)10-21(13-23)33-28(34)12-18-4-8-22(9-5-18)38-29-24-14-26(36-2)27(37-3)15-25(24)31-17-32-29/h4-5,8-11,13-15,17,20,30H,6-7,12,16H2,1-3H3,(H,33,34)
• InChIKey: QQDRRBNDPGLJRT-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide?

The IUPAC name of N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide (CID 66907457) is N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide.

What is the SMILES notation for N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide?

The canonical SMILES for N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide is COc1cc(CNC2CC2)cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1.

What is the InChIKey of N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide?

The InChIKey is QQDRRBNDPGLJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-35-23-11-19(16-30-20-6-7-20)10-21(13-23)33-28(34)12-18-4-8-22(9-5-18)38-29-24-14-26(36-2)27(37-3)15-25(24)31-17-32-29/h4-5,8-11,13-15,17,20,30H,6-7,12,16H2,1-3H3,(H,33,34).

What are the key properties of N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide?

N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide has a molecular weight of 514.58 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide is sourced from PubChem (CID 66907457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).