ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate

C31H35N3O4 — CID 42721094

About ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate

ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate (PubChem CID 42721094) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate
• PubChem CID: 42721094
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N(CCC(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1
• InChI: InChI=1S/C31H35N3O4/c1-5-38-29(36)17-16-28(35)33(19-18-21(2)3)22(4)30-32-27-13-9-8-12-26(27)31(37)34(30)25-15-14-23-10-6-7-11-24(23)20-25/h6-15,20-22H,5,16-19H2,1-4H3
• InChIKey: YSOYMMVBDPJLEG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate (CID 42721094) is ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCC(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1.

What is the InChIKey of ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate?

The InChIKey is YSOYMMVBDPJLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-5-38-29(36)17-16-28(35)33(19-18-21(2)3)22(4)30-32-27-13-9-8-12-26(27)31(37)34(30)25-15-14-23-10-6-7-11-24(23)20-25/h6-15,20-22H,5,16-19H2,1-4H3.

What are the key properties of ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate?

ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate has a molecular weight of 513.64 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-methylbutyl-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42721094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).