1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid

C32H35N5O7 — CID 11548907

About 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid

1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11548907) has the molecular formula C32H35N5O7 and a molecular weight of 601.66 g/mol. Its IUPAC name is 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 11548907
• Molecular Formula: C32H35N5O7
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.25
• IUPAC Name: 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4ccc(OCC(O)CC(O)CC(=O)N5CCCC5C(=O)O)cc34)cc2C)cn1
• InChI: InChI=1S/C32H35N5O7/c1-19-12-21(6-10-29(19)44-25-7-5-20(2)33-16-25)36-31-26-15-24(8-9-27(26)34-18-35-31)43-17-23(39)13-22(38)14-30(40)37-11-3-4-28(37)32(41)42/h5-10,12,15-16,18,22-23,28,38-39H,3-4,11,13-14,17H2,1-2H3,(H,41,42)(H,34,35,36)
• InChIKey: ONHNSRSVILDNAH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 167.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid (CID 11548907) is 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(Oc2ccc(Nc3ncnc4ccc(OCC(O)CC(O)CC(=O)N5CCCC5C(=O)O)cc34)cc2C)cn1.

What is the InChIKey of 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ONHNSRSVILDNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7/c1-19-12-21(6-10-29(19)44-25-7-5-20(2)33-16-25)36-31-26-15-24(8-9-27(26)34-18-35-31)43-17-23(39)13-22(38)14-30(40)37-11-3-4-28(37)32(41)42/h5-10,12,15-16,18,22-23,28,38-39H,3-4,11,13-14,17H2,1-2H3,(H,41,42)(H,34,35,36).

What are the key properties of 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid?

1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 601.66 g/mol, XLogP of 4.13, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dihydroxy-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11548907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).