[(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid

C30H38BN3O4 — CID 90274563

IUPAC[(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid
SMILESCB(O)/C=C(/C)CN(C)c1ccc2c(C)c(CC(=O)N3CCC(c4cccc(CN)c4)CC3)c(=O)oc2c1
InChIInChI=1S/C30H38BN3O4/c1-20(17-31(3)37)19-33(4)25-8-9-26-21(2)27(30(36)38-28(26)15-25)16-29(35)34-12-10-23(11-13-34)24-7-5-6-22(14-24)18-32/h5-9,14-15,17,23,37H,10-13,16,18-19,32H2,1-4H3/b20-17-
InChIKeySFDSEFDOUCFJRT-JZJYNLBNSA-N
MW515.46 g/mol
LogP4.04
Rot. Bonds8

About [(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid

[(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid (PubChem CID 90274563) has the molecular formula C30H38BN3O4 and a molecular weight of 515.46 g/mol. Its IUPAC name is [(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid.

Molecular Properties

Compound Name[(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid
PubChem CID90274563
Molecular FormulaC30H38BN3O4
Molecular Weight515.46 g/mol
Exact Mass515.30
IUPAC Name[(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid
SMILESCB(O)/C=C(/C)CN(C)c1ccc2c(C)c(CC(=O)N3CCC(c4cccc(CN)c4)CC3)c(=O)oc2c1
InChIInChI=1S/C30H38BN3O4/c1-20(17-31(3)37)19-33(4)25-8-9-26-21(2)27(30(36)38-28(26)15-25)16-29(35)34-12-10-23(11-13-34)24-7-5-6-22(14-24)18-32/h5-9,14-15,17,23,37H,10-13,16,18-19,32H2,1-4H3/b20-17-
InChIKeySFDSEFDOUCFJRT-JZJYNLBNSA-N
XLogP4.04
TPSA100.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid?
The IUPAC name of [(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid (CID 90274563) is [(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid.
What is the SMILES notation for [(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid?
The canonical SMILES for [(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid is CB(O)/C=C(/C)CN(C)c1ccc2c(C)c(CC(=O)N3CCC(c4cccc(CN)c4)CC3)c(=O)oc2c1.
What is the InChIKey of [(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid?
The InChIKey is SFDSEFDOUCFJRT-JZJYNLBNSA-N. The full InChI is InChI=1S/C30H38BN3O4/c1-20(17-31(3)37)19-33(4)25-8-9-26-21(2)27(30(36)38-28(26)15-25)16-29(35)34-12-10-23(11-13-34)24-7-5-6-22(14-24)18-32/h5-9,14-15,17,23,37H,10-13,16,18-19,32H2,1-4H3/b20-17-.
What are the key properties of [(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid?
[(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid has a molecular weight of 515.46 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]-2-methylprop-1-enyl]-methylborinic acid is sourced from PubChem (CID 90274563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).