4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one

C27H33N7O3 — CID 148926977

About 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one

4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one (PubChem CID 148926977) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one
• PubChem CID: 148926977
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one
• SMILES: C[C@H]1CN(c2ccncc2CC(=O)c2nc3cc(N4CCN(C)C(=O)C4)ccc3cc2N)C[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C27H33N7O3/c1-16-13-34(14-21(29)27(16)37)23-5-6-30-12-18(23)10-24(35)26-20(28)9-17-3-4-19(11-22(17)31-26)33-8-7-32(2)25(36)15-33/h3-6,9,11-12,16,21,27,37H,7-8,10,13-15,28-29H2,1-2H3/t16-,21+,27+/m0/s1
• InChIKey: PLEFZOLWTXLDFU-DSUXHZLJSA-N
• XLogP: 1.06
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one?

The IUPAC name of 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one (CID 148926977) is 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one.

What is the SMILES notation for 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one?

The canonical SMILES for 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one is C[C@H]1CN(c2ccncc2CC(=O)c2nc3cc(N4CCN(C)C(=O)C4)ccc3cc2N)C[C@@H](N)[C@@H]1O.

What is the InChIKey of 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one?

The InChIKey is PLEFZOLWTXLDFU-DSUXHZLJSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-16-13-34(14-21(29)27(16)37)23-5-6-30-12-18(23)10-24(35)26-20(28)9-17-3-4-19(11-22(17)31-26)33-8-7-32(2)25(36)15-33/h3-6,9,11-12,16,21,27,37H,7-8,10,13-15,28-29H2,1-2H3/t16-,21+,27+/m0/s1.

What are the key properties of 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one?

4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one has a molecular weight of 503.61 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-2-[2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 148926977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).