2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride

C40H50Cl2N14O4 — CID 159609327

IUPAC2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride
SMILESCl.Nc1cccnc1N1CCC(c2cnc[nH]2)CC1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1N1CCC(c2cnc[nH]2)CC1.c1ncc(C2CCCCC2)[nH]1
InChIInChI=1S/C13H15N5O2.C13H17N5.C9H14N2.C5H3ClN2O2.ClH/c19-18(20)12-2-1-5-15-13(12)17-6-3-10(4-7-17)11-8-14-9-16-11;14-11-2-1-5-16-13(11)18-6-3-10(4-7-18)12-8-15-9-17-12;1-2-4-8(5-3-1)9-6-10-7-11-9;6-5-4(8(9)10)2-1-3-7-5;/h1-2,5,8-10H,3-4,6-7H2,(H,14,16);1-2,5,8-10H,3-4,6-7,14H2,(H,15,17);6-8H,1-5H2,(H,10,11);1-3H;1H
InChIKeyOFQMQPWPBFBIJP-UHFFFAOYSA-N
MW861.84 g/mol
LogP8.39
Rot. Bonds7

About 2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride

2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride (PubChem CID 159609327) has the molecular formula C40H50Cl2N14O4 and a molecular weight of 861.84 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride.

Molecular Properties

Compound Name2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride
PubChem CID159609327
Molecular FormulaC40H50Cl2N14O4
Molecular Weight861.84 g/mol
Exact Mass860.35
IUPAC Name2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride
SMILESCl.Nc1cccnc1N1CCC(c2cnc[nH]2)CC1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1N1CCC(c2cnc[nH]2)CC1.c1ncc(C2CCCCC2)[nH]1
InChIInChI=1S/C13H15N5O2.C13H17N5.C9H14N2.C5H3ClN2O2.ClH/c19-18(20)12-2-1-5-15-13(12)17-6-3-10(4-7-17)11-8-14-9-16-11;14-11-2-1-5-16-13(11)18-6-3-10(4-7-18)12-8-15-9-17-12;1-2-4-8(5-3-1)9-6-10-7-11-9;6-5-4(8(9)10)2-1-3-7-5;/h1-2,5,8-10H,3-4,6-7H2,(H,14,16);1-2,5,8-10H,3-4,6-7,14H2,(H,15,17);6-8H,1-5H2,(H,10,11);1-3H;1H
InChIKeyOFQMQPWPBFBIJP-UHFFFAOYSA-N
XLogP8.39
TPSA243.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.84
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride?
The IUPAC name of 2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride (CID 159609327) is 2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride.
What is the SMILES notation for 2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride?
The canonical SMILES for 2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride is Cl.Nc1cccnc1N1CCC(c2cnc[nH]2)CC1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1N1CCC(c2cnc[nH]2)CC1.c1ncc(C2CCCCC2)[nH]1.
What is the InChIKey of 2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride?
The InChIKey is OFQMQPWPBFBIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2.C13H17N5.C9H14N2.C5H3ClN2O2.ClH/c19-18(20)12-2-1-5-15-13(12)17-6-3-10(4-7-17)11-8-14-9-16-11;14-11-2-1-5-16-13(11)18-6-3-10(4-7-18)12-8-15-9-17-12;1-2-4-8(5-3-1)9-6-10-7-11-9;6-5-4(8(9)10)2-1-3-7-5;/h1-2,5,8-10H,3-4,6-7H2,(H,14,16);1-2,5,8-10H,3-4,6-7,14H2,(H,15,17);6-8H,1-5H2,(H,10,11);1-3H;1H.
What are the key properties of 2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride?
2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride has a molecular weight of 861.84 g/mol, XLogP of 8.39, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitropyridine;5-cyclohexyl-1H-imidazole;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-nitropyridine;2-[4-(1H-imidazol-5-yl)piperidin-1-yl]pyridin-3-amine;hydrochloride is sourced from PubChem (CID 159609327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).