1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C20H31N3O — CID 125147410

About 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 125147410) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
• PubChem CID: 125147410
• Molecular Formula: C20H31N3O
• Molecular Weight: 329.49 g/mol
• Exact Mass: 329.25
• IUPAC Name: 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
• SMILES: C[C@H](N)[C@H]1CCCN(C(=O)CCN2c3ccccc3CC[C@H]2C)C1
• InChI: InChI=1S/C20H31N3O/c1-15-9-10-17-6-3-4-8-19(17)23(15)13-11-20(24)22-12-5-7-18(14-22)16(2)21/h3-4,6,8,15-16,18H,5,7,9-14,21H2,1-2H3/t15-,16+,18+/m1/s1
• InChIKey: ZAMQUXARLLLPGU-RYRKJORJSA-N
• XLogP: 2.80
• TPSA: 49.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.49
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

The IUPAC name of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 125147410) is 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

The canonical SMILES for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is C[C@H](N)[C@H]1CCCN(C(=O)CCN2c3ccccc3CC[C@H]2C)C1.

What is the InChIKey of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

The InChIKey is ZAMQUXARLLLPGU-RYRKJORJSA-N. The full InChI is InChI=1S/C20H31N3O/c1-15-9-10-17-6-3-4-8-19(17)23(15)13-11-20(24)22-12-5-7-18(14-22)16(2)21/h3-4,6,8,15-16,18H,5,7,9-14,21H2,1-2H3/t15-,16+,18+/m1/s1.

What are the key properties of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 329.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 125147410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).