2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride

C103H133BrClN13O21 — CID 162042635

About 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride

2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride (PubChem CID 162042635) has the molecular formula C103H133BrClN13O21 and a molecular weight of 2004.62 g/mol. Its IUPAC name is 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride
• PubChem CID: 162042635
• Molecular Formula: C103H133BrClN13O21
• Molecular Weight: 2004.62 g/mol
• Exact Mass: 2001.86
• IUPAC Name: 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride
• SMILES: CCCC(N)C(=O)O.CCCC(N)C(=O)OC.CCCC(Nc1ccc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC.CCCC1=Nc2ccc(C(=O)OC)cc2CC1=O.CCCC1=Nc2ccc(CBr)cc2CC1=O.CCCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2CC1=O.CCCC1=Nc2ccc(CO)cc2CC1=O.CCCC1Nc2ccc(C(=O)OC)cc2CC1=O.Cl
• InChI: InChI=1S/C24H29N5O2.C14H18N2O6.C14H17NO3.C14H15NO3.C13H14BrNO.C13H15NO2.C6H13NO2.C5H11NO2.ClH/c1-3-4-21-23(30)14-18-13-17(5-7-20(18)27-21)16-28-9-11-29(12-10-28)19-6-8-22(26-15-19)24(31)25-2;1-4-5-11(14(18)22-3)15-10-7-6-9(13(17)21-2)8-12(10)16(19)20;2*1-3-4-12-13(16)8-10-7-9(14(17)18-2)5-6-11(10)15-12;1-2-3-12-13(16)7-10-6-9(8-14)4-5-11(10)15-12;1-2-3-12-13(16)7-10-6-9(8-15)4-5-11(10)14-12;1-3-4-5(7)6(8)9-2;1-2-3-4(6)5(7)8;/h5-8,13,15H,3-4,9-12,14,16H2,1-2H3,(H,25,31);6-8,11,15H,4-5H2,1-3H3;5-7,12,15H,3-4,8H2,1-2H3;5-7H,3-4,8H2,1-2H3;4-6H,2-3,7-8H2,1H3;4-6,15H,2-3,7-8H2,1H3;5H,3-4,7H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8);1H
• InChIKey: OVHQNAMPICDGJY-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 491.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2004.62
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride?

The IUPAC name of 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride (CID 162042635) is 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride.

What is the SMILES notation for 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride?

The canonical SMILES for 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride is CCCC(N)C(=O)O.CCCC(N)C(=O)OC.CCCC(Nc1ccc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC.CCCC1=Nc2ccc(C(=O)OC)cc2CC1=O.CCCC1=Nc2ccc(CBr)cc2CC1=O.CCCC1=Nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2CC1=O.CCCC1=Nc2ccc(CO)cc2CC1=O.CCCC1Nc2ccc(C(=O)OC)cc2CC1=O.Cl.

What is the InChIKey of 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride?

The InChIKey is OVHQNAMPICDGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2.C14H18N2O6.C14H17NO3.C14H15NO3.C13H14BrNO.C13H15NO2.C6H13NO2.C5H11NO2.ClH/c1-3-4-21-23(30)14-18-13-17(5-7-20(18)27-21)16-28-9-11-29(12-10-28)19-6-8-22(26-15-19)24(31)25-2;1-4-5-11(14(18)22-3)15-10-7-6-9(13(17)21-2)8-12(10)16(19)20;2*1-3-4-12-13(16)8-10-7-9(14(17)18-2)5-6-11(10)15-12;1-2-3-12-13(16)7-10-6-9(8-14)4-5-11(10)15-12;1-2-3-12-13(16)7-10-6-9(8-15)4-5-11(10)14-12;1-3-4-5(7)6(8)9-2;1-2-3-4(6)5(7)8;/h5-8,13,15H,3-4,9-12,14,16H2,1-2H3,(H,25,31);6-8,11,15H,4-5H2,1-3H3;5-7,12,15H,3-4,8H2,1-2H3;5-7H,3-4,8H2,1-2H3;4-6H,2-3,7-8H2,1H3;4-6,15H,2-3,7-8H2,1H3;5H,3-4,7H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8);1H.

What are the key properties of 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride?

2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride has a molecular weight of 2004.62 g/mol, XLogP of 16.21, 31 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminopentanoic acid;6-(bromomethyl)-2-propyl-4H-quinolin-3-one;6-(hydroxymethyl)-2-propyl-4H-quinolin-3-one;methyl 2-aminopentanoate;methyl 4-[(1-methoxy-1-oxopentan-2-yl)amino]-3-nitrobenzoate;methyl 3-oxo-2-propyl-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-propyl-4H-quinoline-6-carboxylate;N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinolin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 162042635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).