2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride

C64H91Cl2N17O12 — CID 167630832

About 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride

2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride (PubChem CID 167630832) has the molecular formula C64H91Cl2N17O12 and a molecular weight of 1361.44 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride
• PubChem CID: 167630832
• Molecular Formula: C64H91Cl2N17O12
• Molecular Weight: 1361.44 g/mol
• Exact Mass: 1359.64
• IUPAC Name: 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride
• SMILES: C1CCNCC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ccc(NCCC(=O)O)cn2)CC1.Cl.Nc1ccc(N2CCCCC2)nc1.O=C1CCN(c2ccc(N3CCCCC3)cn2)C(=O)N1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCCCC2)nc1
• InChI: InChI=1S/C17H26N4O4.C14H18N4O2.C10H13N3O2.C10H15N3.C5H3ClN2O2.C5H11N.C3H4O2.ClH/c1-17(2,3)25-16(24)21-10-8-20(9-11-21)14-5-4-13(12-19-14)18-7-6-15(22)23;19-13-6-9-18(14(20)16-13)12-5-4-11(10-15-12)17-7-2-1-3-8-17;14-13(15)9-4-5-10(11-8-9)12-6-2-1-3-7-12;11-9-4-5-10(12-8-9)13-6-2-1-3-7-13;6-5-2-1-4(3-7-5)8(9)10;1-2-4-6-5-3-1;1-2-3(4)5;/h4-5,12,18H,6-11H2,1-3H3,(H,22,23);4-5,10H,1-3,6-9H2,(H,16,19,20);4-5,8H,1-3,6-7H2;4-5,8H,1-3,6-7,11H2;1-3H;6H,1-5H2;2H,1H2,(H,4,5);1H
• InChIKey: YATQNZZYDNMIKL-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 367.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1361.44
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride?

The IUPAC name of 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride (CID 167630832) is 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride.

What is the SMILES notation for 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride?

The canonical SMILES for 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride is C1CCNCC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ccc(NCCC(=O)O)cn2)CC1.Cl.Nc1ccc(N2CCCCC2)nc1.O=C1CCN(c2ccc(N3CCCCC3)cn2)C(=O)N1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(N2CCCCC2)nc1.

What is the InChIKey of 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride?

The InChIKey is YATQNZZYDNMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4.C14H18N4O2.C10H13N3O2.C10H15N3.C5H3ClN2O2.C5H11N.C3H4O2.ClH/c1-17(2,3)25-16(24)21-10-8-20(9-11-21)14-5-4-13(12-19-14)18-7-6-15(22)23;19-13-6-9-18(14(20)16-13)12-5-4-11(10-15-12)17-7-2-1-3-8-17;14-13(15)9-4-5-10(11-8-9)12-6-2-1-3-7-12;11-9-4-5-10(12-8-9)13-6-2-1-3-7-13;6-5-2-1-4(3-7-5)8(9)10;1-2-4-6-5-3-1;1-2-3(4)5;/h4-5,12,18H,6-11H2,1-3H3,(H,22,23);4-5,10H,1-3,6-9H2,(H,16,19,20);4-5,8H,1-3,6-7H2;4-5,8H,1-3,6-7,11H2;1-3H;6H,1-5H2;2H,1H2,(H,4,5);1H.

What are the key properties of 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride?

2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride has a molecular weight of 1361.44 g/mol, XLogP of 10.26, 12 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-nitropyridine;3-[[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]amino]propanoic acid;5-nitro-2-piperidin-1-ylpyridine;piperidine;6-piperidin-1-ylpyridin-3-amine;1-(5-piperidin-1-yl-2-pyridinyl)-1,3-diazinane-2,4-dione;prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 167630832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).