(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid

C60H73B2ClN16O13 — CID 162072295

IUPAC(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid
SMILESCB(O)N1CCC(N)CC1.CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.O=C(C#Cc1ccccc1)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1NC1CCNCC1
InChIInChI=1S/C19H18N4O3.C11H17BN4O3.C10H14N4O2.C9H6O2.C6H15BN2O.C5H3ClN2O2/c24-18(9-8-15-5-2-1-3-6-15)22-13-10-16(11-14-22)21-19-17(23(25)26)7-4-12-20-19;1-12(17)15-7-4-9(5-8-15)14-11-10(16(18)19)3-2-6-13-11;15-14(16)9-2-1-5-12-10(9)13-8-3-6-11-7-4-8;10-9(11)7-6-8-4-2-1-3-5-8;1-7(10)9-4-2-6(8)3-5-9;6-5-4(8(9)10)2-1-3-7-5/h1-7,12,16H,10-11,13-14H2,(H,20,21);2-3,6,9,17H,4-5,7-8H2,1H3,(H,13,14);1-2,5,8,11H,3-4,6-7H2,(H,12,13);1-5H,(H,10,11);6,10H,2-5,8H2,1H3;1-3H
InChIKeyZBGCXKBLLOWWNH-UHFFFAOYSA-N
MW1283.42 g/mol
LogP6.86
Rot. Bonds12

About (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid

(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid (PubChem CID 162072295) has the molecular formula C60H73B2ClN16O13 and a molecular weight of 1283.42 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid
PubChem CID162072295
Molecular FormulaC60H73B2ClN16O13
Molecular Weight1283.42 g/mol
Exact Mass1282.54
IUPAC Name(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid
SMILESCB(O)N1CCC(N)CC1.CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.O=C(C#Cc1ccccc1)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1NC1CCNCC1
InChIInChI=1S/C19H18N4O3.C11H17BN4O3.C10H14N4O2.C9H6O2.C6H15BN2O.C5H3ClN2O2/c24-18(9-8-15-5-2-1-3-6-15)22-13-10-16(11-14-22)21-19-17(23(25)26)7-4-12-20-19;1-12(17)15-7-4-9(5-8-15)14-11-10(16(18)19)3-2-6-13-11;15-14(16)9-2-1-5-12-10(9)13-8-3-6-11-7-4-8;10-9(11)7-6-8-4-2-1-3-5-8;1-7(10)9-4-2-6(8)3-5-9;6-5-4(8(9)10)2-1-3-7-5/h1-7,12,16H,10-11,13-14H2,(H,20,21);2-3,6,9,17H,4-5,7-8H2,1H3,(H,13,14);1-2,5,8,11H,3-4,6-7H2,(H,12,13);1-5H,(H,10,11);6,10H,2-5,8H2,1H3;1-3H
InChIKeyZBGCXKBLLOWWNH-UHFFFAOYSA-N
XLogP6.86
TPSA402.81 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001283.42
LogP ≤ 56.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid?
The IUPAC name of (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid (CID 162072295) is (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid.
What is the SMILES notation for (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid?
The canonical SMILES for (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid is CB(O)N1CCC(N)CC1.CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.O=C(C#Cc1ccccc1)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1NC1CCNCC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid?
The InChIKey is ZBGCXKBLLOWWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.C11H17BN4O3.C10H14N4O2.C9H6O2.C6H15BN2O.C5H3ClN2O2/c24-18(9-8-15-5-2-1-3-6-15)22-13-10-16(11-14-22)21-19-17(23(25)26)7-4-12-20-19;1-12(17)15-7-4-9(5-8-15)14-11-10(16(18)19)3-2-6-13-11;15-14(16)9-2-1-5-12-10(9)13-8-3-6-11-7-4-8;10-9(11)7-6-8-4-2-1-3-5-8;1-7(10)9-4-2-6(8)3-5-9;6-5-4(8(9)10)2-1-3-7-5/h1-7,12,16H,10-11,13-14H2,(H,20,21);2-3,6,9,17H,4-5,7-8H2,1H3,(H,13,14);1-2,5,8,11H,3-4,6-7H2,(H,12,13);1-5H,(H,10,11);6,10H,2-5,8H2,1H3;1-3H.
What are the key properties of (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid?
(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid has a molecular weight of 1283.42 g/mol, XLogP of 6.86, 12 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid is sourced from PubChem (CID 162072295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).