(4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one

C24H28N6O3 — CID 164514738

About (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one

(4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one (PubChem CID 164514738) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one
• PubChem CID: 164514738
• Molecular Formula: C24H28N6O3
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.22
• IUPAC Name: (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one
• SMILES: CC[C@H]1COC(=O)N1c1cc(N)c2cnc(Nc3cc4c(cc3OC)CCN(C)C4)nc2c1
• InChI: InChI=1S/C24H28N6O3/c1-4-16-13-33-24(31)30(16)17-9-19(25)18-11-26-23(27-20(18)10-17)28-21-7-15-12-29(2)6-5-14(15)8-22(21)32-3/h7-11,16H,4-6,12-13,25H2,1-3H3,(H,26,27,28)/t16-/m0/s1
• InChIKey: SSLPCQUCQQWJQL-INIZCTEOSA-N
• XLogP: 3.69
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one (CID 164514738) is (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one is CC[C@H]1COC(=O)N1c1cc(N)c2cnc(Nc3cc4c(cc3OC)CCN(C)C4)nc2c1.

What is the InChIKey of (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one?

The InChIKey is SSLPCQUCQQWJQL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-4-16-13-33-24(31)30(16)17-9-19(25)18-11-26-23(27-20(18)10-17)28-21-7-15-12-29(2)6-5-14(15)8-22(21)32-3/h7-11,16H,4-6,12-13,25H2,1-3H3,(H,26,27,28)/t16-/m0/s1.

What are the key properties of (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one?

(4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one has a molecular weight of 448.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[5-amino-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 164514738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).