ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

C33H38N4O5 — CID 126302098

About ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126302098) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126302098
• Molecular Formula: C33H38N4O5
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.28
• IUPAC Name: ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O
• InChI: InChI=1S/C33H38N4O5/c1-9-41-33(39)22(5)42-29-17-24(36(6)7)15-14-23(29)19-34-37-31(35-28-13-11-10-12-25(28)32(37)38)27-18-26(20(2)3)30(40-8)16-21(27)4/h10-20,22H,9H2,1-8H3/t22-/m0/s1
• InChIKey: SAYWDRMCJSZYPS-QFIPXVFZSA-N
• XLogP: 5.78
• TPSA: 95.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126302098) is ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O.

What is the InChIKey of ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is SAYWDRMCJSZYPS-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-9-41-33(39)22(5)42-29-17-24(36(6)7)15-14-23(29)19-34-37-31(35-28-13-11-10-12-25(28)32(37)38)27-18-26(20(2)3)30(40-8)16-21(27)4/h10-20,22H,9H2,1-8H3/t22-/m0/s1.

What are the key properties of ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 570.69 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126302098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).