(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid

C28H50B2ClN9O6 — CID 159751356

IUPAC(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(N)CC1.CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.CCN(CC)CC.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C11H17BN4O3.C6H15BN2O.C6H15N.C5H3ClN2O2/c1-12(17)15-7-4-9(5-8-15)14-11-10(16(18)19)3-2-6-13-11;1-7(10)9-4-2-6(8)3-5-9;1-4-7(5-2)6-3;6-5-4(8(9)10)2-1-3-7-5/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,13,14);6,10H,2-5,8H2,1H3;4-6H2,1-3H3;1-3H
InChIKeyNDRPXBKWSQGLOG-UHFFFAOYSA-N
MW665.84 g/mol
LogP3.49
Rot. Bonds9

About (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid

(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid (PubChem CID 159751356) has the molecular formula C28H50B2ClN9O6 and a molecular weight of 665.84 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid
PubChem CID159751356
Molecular FormulaC28H50B2ClN9O6
Molecular Weight665.84 g/mol
Exact Mass665.38
IUPAC Name(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(N)CC1.CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.CCN(CC)CC.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C11H17BN4O3.C6H15BN2O.C6H15N.C5H3ClN2O2/c1-12(17)15-7-4-9(5-8-15)14-11-10(16(18)19)3-2-6-13-11;1-7(10)9-4-2-6(8)3-5-9;1-4-7(5-2)6-3;6-5-4(8(9)10)2-1-3-7-5/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,13,14);6,10H,2-5,8H2,1H3;4-6H2,1-3H3;1-3H
InChIKeyNDRPXBKWSQGLOG-UHFFFAOYSA-N
XLogP3.49
TPSA200.29 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid?
The IUPAC name of (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid (CID 159751356) is (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid.
What is the SMILES notation for (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid?
The canonical SMILES for (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid is CB(O)N1CCC(N)CC1.CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.CCN(CC)CC.O=[N+]([O-])c1cccnc1Cl.
What is the InChIKey of (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid?
The InChIKey is NDRPXBKWSQGLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN4O3.C6H15BN2O.C6H15N.C5H3ClN2O2/c1-12(17)15-7-4-9(5-8-15)14-11-10(16(18)19)3-2-6-13-11;1-7(10)9-4-2-6(8)3-5-9;1-4-7(5-2)6-3;6-5-4(8(9)10)2-1-3-7-5/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,13,14);6,10H,2-5,8H2,1H3;4-6H2,1-3H3;1-3H.
What are the key properties of (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid?
(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid has a molecular weight of 665.84 g/mol, XLogP of 3.49, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;N,N-diethylethanamine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid is sourced from PubChem (CID 159751356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).