2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone

C30H40N6O3S — CID 46202766

About 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone

2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone (PubChem CID 46202766) has the molecular formula C30H40N6O3S and a molecular weight of 564.76 g/mol. Its IUPAC name is 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone
• PubChem CID: 46202766
• Molecular Formula: C30H40N6O3S
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.29
• IUPAC Name: 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone
• SMILES: Cc1cc2cccnc2c(N2CCCN(Cc3csc(N4CCOCC4)n3)CC2)c1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C30H40N6O3S/c1-23-19-24-7-5-8-31-27(24)28(29(23)39-21-26(37)34-10-3-2-4-11-34)35-12-6-9-33(13-14-35)20-25-22-40-30(32-25)36-15-17-38-18-16-36/h5,7-8,19,22H,2-4,6,9-18,20-21H2,1H3
• InChIKey: LMTGIDFFSAWWFX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 74.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone?

The IUPAC name of 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone (CID 46202766) is 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone is Cc1cc2cccnc2c(N2CCCN(Cc3csc(N4CCOCC4)n3)CC2)c1OCC(=O)N1CCCCC1.

What is the InChIKey of 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone?

The InChIKey is LMTGIDFFSAWWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3S/c1-23-19-24-7-5-8-31-27(24)28(29(23)39-21-26(37)34-10-3-2-4-11-34)35-12-6-9-33(13-14-35)20-25-22-40-30(32-25)36-15-17-38-18-16-36/h5,7-8,19,22H,2-4,6,9-18,20-21H2,1H3.

What are the key properties of 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone?

2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone has a molecular weight of 564.76 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxy-1-piperidin-1-ylethanone is sourced from PubChem (CID 46202766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).