[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

C90H99B2N11O12 — CID 158780887

IUPAC[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
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)N4CC5OB(c6cccc7[nH]c(C(=O)N8CCC9(CC8)COc8ccc(CN)cc89)cc67)OC5C4)c3)CC2)c1.NCc1cccc(C2CCN(C(=O)c3cccc(OC[C@H]4COB(c5cccc6[nH]c(C(=O)N7CCC(c8cccc(CN)c8)CC7)cc56)O4)c3)CC2)c1
InChIInChI=1S/C47H51BN6O7.C43H48BN5O5/c49-24-30-4-1-5-33(20-30)32-12-16-52(17-13-32)45(56)34-6-2-7-35(22-34)58-28-44(55)54-26-42-43(27-54)61-48(60-42)38-8-3-9-39-36(38)23-40(51-39)46(57)53-18-14-47(15-19-53)29-59-41-11-10-31(25-50)21-37(41)47;45-25-29-5-1-7-33(21-29)31-13-17-48(18-14-31)42(50)35-9-3-10-36(23-35)52-27-37-28-53-44(54-37)39-11-4-12-40-38(39)24-41(47-40)43(51)49-19-15-32(16-20-49)34-8-2-6-30(22-34)26-46/h1-11,20-23,32,42-43,51H,12-19,24-29,49-50H2;1-12,21-24,31-32,37,47H,13-20,25-28,45-46H2/t;37-/m.0/s1
InChIKeyIRBJBZQOOMEQJT-QIFQGXEJSA-N
MW1548.47 g/mol
LogP9.39
Rot. Bonds19

About [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

[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 (PubChem CID 158780887) has the molecular formula C90H99B2N11O12 and a molecular weight of 1548.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158780887
Molecular FormulaC90H99B2N11O12
Molecular Weight1548.47 g/mol
Exact Mass1547.77
IUPAC Name[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
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)N4CC5OB(c6cccc7[nH]c(C(=O)N8CCC9(CC8)COc8ccc(CN)cc89)cc67)OC5C4)c3)CC2)c1.NCc1cccc(C2CCN(C(=O)c3cccc(OC[C@H]4COB(c5cccc6[nH]c(C(=O)N7CCC(c8cccc(CN)c8)CC7)cc56)O4)c3)CC2)c1
InChIInChI=1S/C47H51BN6O7.C43H48BN5O5/c49-24-30-4-1-5-33(20-30)32-12-16-52(17-13-32)45(56)34-6-2-7-35(22-34)58-28-44(55)54-26-42-43(27-54)61-48(60-42)38-8-3-9-39-36(38)23-40(51-39)46(57)53-18-14-47(15-19-53)29-59-41-11-10-31(25-50)21-37(41)47;45-25-29-5-1-7-33(21-29)31-13-17-48(18-14-31)42(50)35-9-3-10-36(23-35)52-27-37-28-53-44(54-37)39-11-4-12-40-38(39)24-41(47-40)43(51)49-19-15-32(16-20-49)34-8-2-6-30(22-34)26-46/h1-11,20-23,32,42-43,51H,12-19,24-29,49-50H2;1-12,21-24,31-32,37,47H,13-20,25-28,45-46H2/t;37-/m.0/s1
InChIKeyIRBJBZQOOMEQJT-QIFQGXEJSA-N
XLogP9.39
TPSA301.82 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001548.47
LogP ≤ 59.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)N4CC5OB(c6cccc7[nH]c(C(=O)N8CCC9(CC8)COc8ccc(CN)cc89)cc67)OC5C4)c3)CC2)c1.NCc1cccc(C2CCN(C(=O)c3cccc(OC[C@H]4COB(c5cccc6[nH]c(C(=O)N7CCC(c8cccc(CN)c8)CC7)cc56)O4)c3)CC2)c1.
What is the InChIKey of [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?
The InChIKey is IRBJBZQOOMEQJT-QIFQGXEJSA-N. The full InChI is InChI=1S/C47H51BN6O7.C43H48BN5O5/c49-24-30-4-1-5-33(20-30)32-12-16-52(17-13-32)45(56)34-6-2-7-35(22-34)58-28-44(55)54-26-42-43(27-54)61-48(60-42)38-8-3-9-39-36(38)23-40(51-39)46(57)53-18-14-47(15-19-53)29-59-41-11-10-31(25-50)21-37(41)47;45-25-29-5-1-7-33(21-29)31-13-17-48(18-14-31)42(50)35-9-3-10-36(23-35)52-27-37-28-53-44(54-37)39-11-4-12-40-38(39)24-41(47-40)43(51)49-19-15-32(16-20-49)34-8-2-6-30(22-34)26-46/h1-11,20-23,32,42-43,51H,12-19,24-29,49-50H2;1-12,21-24,31-32,37,47H,13-20,25-28,45-46H2/t;37-/m.0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1548.47 g/mol, XLogP of 9.39, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158780887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).