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

C27H32N6O3 — CID 163290956

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

3-[(3S)-1-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]piperidin-3-yl]-1,3-oxazolidin-2-one (PubChem CID 163290956) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[(3S)-1-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]piperidin-3-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[(3S)-1-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]piperidin-3-yl]-1,3-oxazolidin-2-one
• PubChem CID: 163290956
• Molecular Formula: C27H32N6O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: 3-[(3S)-1-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]piperidin-3-yl]-1,3-oxazolidin-2-one
• SMILES: COc1cc2c(cc1Nc1ncc3ccc(N4CCC[C@H](N5CCOC5=O)C4)cc3n1)CN(C)CC2
• InChI: InChI=1S/C27H32N6O3/c1-31-9-7-18-13-25(35-2)24(12-20(18)16-31)30-26-28-15-19-5-6-21(14-23(19)29-26)32-8-3-4-22(17-32)33-10-11-36-27(33)34/h5-6,12-15,22H,3-4,7-11,16-17H2,1-2H3,(H,28,29,30)/t22-/m0/s1
• InChIKey: KYSOOFVREHVCKC-QFIPXVFZSA-N
• XLogP: 3.79
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-1-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]piperidin-3-yl]-1,3-oxazolidin-2-one (CID 163290956) is 3-[(3S)-1-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]piperidin-3-yl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for 3-[(3S)-1-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]piperidin-3-yl]-1,3-oxazolidin-2-one is COc1cc2c(cc1Nc1ncc3ccc(N4CCC[C@H](N5CCOC5=O)C4)cc3n1)CN(C)CC2.

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

The InChIKey is KYSOOFVREHVCKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-31-9-7-18-13-25(35-2)24(12-20(18)16-31)30-26-28-15-19-5-6-21(14-23(19)29-26)32-8-3-4-22(17-32)33-10-11-36-27(33)34/h5-6,12-15,22H,3-4,7-11,16-17H2,1-2H3,(H,28,29,30)/t22-/m0/s1.

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

3-[(3S)-1-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]piperidin-3-yl]-1,3-oxazolidin-2-one has a molecular weight of 488.59 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]piperidin-3-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 163290956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).