tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid

C23H23N5O4 — CID 118571786

About tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571786) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid
• PubChem CID: 118571786
• Molecular Formula: C23H23N5O4
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.18
• IUPAC Name: tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid
• SMILES: C[C@@H](c1nc2c(C#N)cccc2c(=O)n1-c1cccc(C(N)=O)c1)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C23H23N5O4/c1-13(28(22(31)32)23(2,3)4)20-26-18-15(12-24)8-6-10-17(18)21(30)27(20)16-9-5-7-14(11-16)19(25)29/h5-11,13H,1-4H3,(H2,25,29)(H,31,32)/t13-/m0/s1
• InChIKey: GITKODUOBJOHFZ-ZDUSSCGKSA-N
• XLogP: 3.20
• TPSA: 142.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

The IUPAC name of tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 118571786) is tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid is C[C@@H](c1nc2c(C#N)cccc2c(=O)n1-c1cccc(C(N)=O)c1)N(C(=O)O)C(C)(C)C.

What is the InChIKey of tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

The InChIKey is GITKODUOBJOHFZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-13(28(22(31)32)23(2,3)4)20-26-18-15(12-24)8-6-10-17(18)21(30)27(20)16-9-5-7-14(11-16)19(25)29/h5-11,13H,1-4H3,(H2,25,29)(H,31,32)/t13-/m0/s1.

What are the key properties of tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 433.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).