1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one

C89H96B2N12O10 — CID 158610700

IUPAC1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one
SMILESNCc1cccc(C2CCN(C(=O)/C=C/c3cccc4c3C(=O)NB(c3ccc5cc(C(=O)N6CCC(c7cccc(CN)c7)CC6)[nH]c5c3)O4)CC2)c1.NCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)N4CC5OB(c6ccc7cc(C(=O)N8CCC(c9cccc(CN)c9)CC8)[nH]c7c6)OC5C4)c3)CC2)c1
InChIInChI=1S/C46H51BN6O6.C43H45BN6O4/c48-25-30-4-1-6-34(20-30)32-12-16-51(17-13-32)45(55)37-8-3-9-39(22-37)57-29-44(54)53-27-42-43(28-53)59-47(58-42)38-11-10-36-23-41(50-40(36)24-38)46(56)52-18-14-33(15-19-52)35-7-2-5-31(21-35)26-49;45-26-28-4-1-7-33(22-28)30-14-18-49(19-15-30)40(51)13-11-32-6-3-9-39-41(32)42(52)48-44(54-39)36-12-10-35-24-38(47-37(35)25-36)43(53)50-20-16-31(17-21-50)34-8-2-5-29(23-34)27-46/h1-11,20-24,32-33,42-43,50H,12-19,25-29,48-49H2;1-13,22-25,30-31,47H,14-21,26-27,45-46H2,(H,48,52)/b;13-11+
InChIKeyHWUMETJZVZBZNN-LSTUXRPQSA-N
MW1515.44 g/mol
LogP9.57
Rot. Bonds18

About 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one

1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one (PubChem CID 158610700) has the molecular formula C89H96B2N12O10 and a molecular weight of 1515.44 g/mol. Its IUPAC name is 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one.

Molecular Properties

Compound Name1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one
PubChem CID158610700
Molecular FormulaC89H96B2N12O10
Molecular Weight1515.44 g/mol
Exact Mass1514.76
IUPAC Name1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one
SMILESNCc1cccc(C2CCN(C(=O)/C=C/c3cccc4c3C(=O)NB(c3ccc5cc(C(=O)N6CCC(c7cccc(CN)c7)CC6)[nH]c5c3)O4)CC2)c1.NCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)N4CC5OB(c6ccc7cc(C(=O)N8CCC(c9cccc(CN)c9)CC8)[nH]c7c6)OC5C4)c3)CC2)c1
InChIInChI=1S/C46H51BN6O6.C43H45BN6O4/c48-25-30-4-1-6-34(20-30)32-12-16-51(17-13-32)45(55)37-8-3-9-39(22-37)57-29-44(54)53-27-42-43(28-53)59-47(58-42)38-11-10-36-23-41(50-40(36)24-38)46(56)52-18-14-33(15-19-52)35-7-2-5-31(21-35)26-49;45-26-28-4-1-7-33(22-28)30-14-18-49(19-15-30)40(51)13-11-32-6-3-9-39-41(32)42(52)48-44(54-39)36-12-10-35-24-38(47-37(35)25-36)43(53)50-20-16-31(17-21-50)34-8-2-5-29(23-34)27-46/h1-11,20-24,32-33,42-43,50H,12-19,25-29,48-49H2;1-13,22-25,30-31,47H,14-21,26-27,45-46H2,(H,48,52)/b;13-11+
InChIKeyHWUMETJZVZBZNN-LSTUXRPQSA-N
XLogP9.57
TPSA303.23 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001515.44
LogP ≤ 59.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one with MolForge

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Related Compounds

[3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone;2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]-1-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]ethanone
CID 158780887
2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-7-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one
CID 75964967
[3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
CID 52933219
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone
CID 90368271
(2S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-2-hydroxypropanoic acid
CID 71008373
2-[3-[1-(1H-indole-2-carbonyl)piperidin-4-yl]phenoxy]acetic acid
CID 22399450
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 123491505
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123980055
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 52933710
2-[(4S)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,2-dioxaborolan-4-yl]-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
CID 52935523

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one?
The IUPAC name of 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one (CID 158610700) is 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one.
What is the SMILES notation for 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one?
The canonical SMILES for 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one is NCc1cccc(C2CCN(C(=O)/C=C/c3cccc4c3C(=O)NB(c3ccc5cc(C(=O)N6CCC(c7cccc(CN)c7)CC6)[nH]c5c3)O4)CC2)c1.NCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)N4CC5OB(c6ccc7cc(C(=O)N8CCC(c9cccc(CN)c9)CC8)[nH]c7c6)OC5C4)c3)CC2)c1.
What is the InChIKey of 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one?
The InChIKey is HWUMETJZVZBZNN-LSTUXRPQSA-N. The full InChI is InChI=1S/C46H51BN6O6.C43H45BN6O4/c48-25-30-4-1-6-34(20-30)32-12-16-51(17-13-32)45(55)37-8-3-9-39(22-37)57-29-44(54)53-27-42-43(28-53)59-47(58-42)38-11-10-36-23-41(50-40(36)24-38)46(56)52-18-14-33(15-19-52)35-7-2-5-31(21-35)26-49;45-26-28-4-1-7-33(22-28)30-14-18-49(19-15-30)40(51)13-11-32-6-3-9-39-41(32)42(52)48-44(54-39)36-12-10-35-24-38(47-37(35)25-36)43(53)50-20-16-31(17-21-50)34-8-2-5-29(23-34)27-46/h1-11,20-24,32-33,42-43,50H,12-19,25-29,48-49H2;1-13,22-25,30-31,47H,14-21,26-27,45-46H2,(H,48,52)/b;13-11+.
What are the key properties of 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one?
1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one has a molecular weight of 1515.44 g/mol, XLogP of 9.57, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-3a,4,6,6a-tetrahydro-[1,3,2]dioxaborolo[4,5-c]pyrrol-5-yl]-2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone;2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-6-yl]-5-[(E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-3H-1,3,2-benzoxazaborinin-4-one is sourced from PubChem (CID 158610700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).