1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C22H29N5O2 — CID 51593609

About 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 51593609) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
• PubChem CID: 51593609
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCCc2cc([C@H](O)CN3CCN(c4ncccn4)CC3)ccc21
• InChI: InChI=1S/C22H29N5O2/c1-2-21(29)27-10-3-5-17-15-18(6-7-19(17)27)20(28)16-25-11-13-26(14-12-25)22-23-8-4-9-24-22/h4,6-9,15,20,28H,2-3,5,10-14,16H2,1H3/t20-/m1/s1
• InChIKey: BVLIXDUSQOQQMB-HXUWFJFHSA-N
• XLogP: 2.02
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

The IUPAC name of 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 51593609) is 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

What is the SMILES notation for 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

The canonical SMILES for 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CCC(=O)N1CCCc2cc([C@H](O)CN3CCN(c4ncccn4)CC3)ccc21.

What is the InChIKey of 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

The InChIKey is BVLIXDUSQOQQMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-2-21(29)27-10-3-5-17-15-18(6-7-19(17)27)20(28)16-25-11-13-26(14-12-25)22-23-8-4-9-24-22/h4,6-9,15,20,28H,2-3,5,10-14,16H2,1H3/t20-/m1/s1.

What are the key properties of 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 395.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 51593609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).