[4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate

C86H108B2Cl4N10O12 — CID 159367523

IUPAC[4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C(/c1ccc(Cl)cc1)C1CCN(B(C)O)CC1.COC(=O)/C=C(/c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.COC(=O)/C=C(\c1ccc(Cl)cc1)C1CCN(B(C)O)CC1.COC(=O)/C=C(\c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/2C27H33ClN4O3.2C16H21BClNO3/c2*1-35-26(33)17-24(20-2-4-23(28)5-3-20)21-9-14-32(15-10-21)27(34)22-7-12-31(13-8-22)18-19-6-11-30-25(29)16-19;2*1-17(21)19-9-7-13(8-10-19)15(11-16(20)22-2)12-3-5-14(18)6-4-12/h2*2-6,11,16-17,21-22H,7-10,12-15,18H2,1H3,(H2,29,30);2*3-6,11,13,21H,7-10H2,1-2H3/b24-17+;24-17-;15-11+;15-11-
InChIKeyLJHYSDYOCLGZKL-QCLJOQSNSA-N
MW1637.30 g/mol
LogP13.49
Rot. Bonds20

About [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate

[4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 159367523) has the molecular formula C86H108B2Cl4N10O12 and a molecular weight of 1637.30 g/mol. Its IUPAC name is [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate
PubChem CID159367523
Molecular FormulaC86H108B2Cl4N10O12
Molecular Weight1637.30 g/mol
Exact Mass1634.71
IUPAC Name[4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C(/c1ccc(Cl)cc1)C1CCN(B(C)O)CC1.COC(=O)/C=C(/c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.COC(=O)/C=C(\c1ccc(Cl)cc1)C1CCN(B(C)O)CC1.COC(=O)/C=C(\c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/2C27H33ClN4O3.2C16H21BClNO3/c2*1-35-26(33)17-24(20-2-4-23(28)5-3-20)21-9-14-32(15-10-21)27(34)22-7-12-31(13-8-22)18-19-6-11-30-25(29)16-19;2*1-17(21)19-9-7-13(8-10-19)15(11-16(20)22-2)12-3-5-14(18)6-4-12/h2*2-6,11,16-17,21-22H,7-10,12-15,18H2,1H3,(H2,29,30);2*3-6,11,13,21H,7-10H2,1-2H3/b24-17+;24-17-;15-11+;15-11-
InChIKeyLJHYSDYOCLGZKL-QCLJOQSNSA-N
XLogP13.49
TPSA277.06 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.30
LogP ≤ 513.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate with MolForge

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Related Compounds

1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid
CID 157085456
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
CID 21306782
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(2-methoxy-1-pyridin-2-ylethenyl)piperidin-1-yl]methanone
CID 71068075
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone
CID 145470599
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid
CID 158302067
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone
CID 58793940
[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 89125704
N-[2-[[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-5-chlorophenyl]methanesulfonamide
CID 20754623
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone
CID 143495903
1-(4-chlorophenyl)-2-[1-[1-[(2-methyl-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]ethanone
CID 70311595
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone
CID 59275029
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 160556747

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate (CID 159367523) is [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate is COC(=O)/C=C(/c1ccc(Cl)cc1)C1CCN(B(C)O)CC1.COC(=O)/C=C(/c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.COC(=O)/C=C(\c1ccc(Cl)cc1)C1CCN(B(C)O)CC1.COC(=O)/C=C(\c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.
What is the InChIKey of [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is LJHYSDYOCLGZKL-QCLJOQSNSA-N. The full InChI is InChI=1S/2C27H33ClN4O3.2C16H21BClNO3/c2*1-35-26(33)17-24(20-2-4-23(28)5-3-20)21-9-14-32(15-10-21)27(34)22-7-12-31(13-8-22)18-19-6-11-30-25(29)16-19;2*1-17(21)19-9-7-13(8-10-19)15(11-16(20)22-2)12-3-5-14(18)6-4-12/h2*2-6,11,16-17,21-22H,7-10,12-15,18H2,1H3,(H2,29,30);2*3-6,11,13,21H,7-10H2,1-2H3/b24-17+;24-17-;15-11+;15-11-.
What are the key properties of [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate?
[4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 1637.30 g/mol, XLogP of 13.49, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 159367523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).