CID 153385010

C38H46B2N3O5 — CID 153385010

IUPAC—
SMILESC=C(C)C(=O)NCCCN(Cc1ccc(CN(Cc2ccc(OCC)cc2)Cc2ccccc2[B]O)cc1)Cc1ccccc1B(O)O
InChIInChI=1S/C38H46B2N3O5/c1-4-48-35-20-18-32(19-21-35)26-43(27-33-10-5-7-12-36(33)39-45)25-31-16-14-30(15-17-31)24-42(23-9-22-41-38(44)29(2)3)28-34-11-6-8-13-37(34)40(46)47/h5-8,10-21,45-47H,2,4,9,22-28H2,1,3H3,(H,41,44)
InChIKeyCELHYTDYGCWOED-UHFFFAOYSA-N
MW646.43 g/mol
LogP3.29
Rot. Bonds19

About CID 153385010

CID 153385010 (PubChem CID 153385010) has the molecular formula C38H46B2N3O5 and a molecular weight of 646.43 g/mol.

Molecular Properties

Compound NameCID 153385010
PubChem CID153385010
Molecular FormulaC38H46B2N3O5
Molecular Weight646.43 g/mol
Exact Mass646.36
IUPAC Name—
SMILESC=C(C)C(=O)NCCCN(Cc1ccc(CN(Cc2ccc(OCC)cc2)Cc2ccccc2[B]O)cc1)Cc1ccccc1B(O)O
InChIInChI=1S/C38H46B2N3O5/c1-4-48-35-20-18-32(19-21-35)26-43(27-33-10-5-7-12-36(33)39-45)25-31-16-14-30(15-17-31)24-42(23-9-22-41-38(44)29(2)3)28-34-11-6-8-13-37(34)40(46)47/h5-8,10-21,45-47H,2,4,9,22-28H2,1,3H3,(H,41,44)
InChIKeyCELHYTDYGCWOED-UHFFFAOYSA-N
XLogP3.29
TPSA105.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.43
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
CID 163431518
N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide
CID 15980013
[2-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]phenyl]boronic acid
CID 25052261
N-[3-(diethylamino)propyl]-N'-(4-ethoxyphenyl)oxamide
CID 108514450
[2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide
CID 160868813
3-[(2-borono-3,6-difluorophenyl)methyl-[[10-[[(2-borono-3,6-difluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-9-yl]methyl]amino]propanoic acid
CID 89009682
[2-[[[10-[[(2-boronophenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]anthracen-9-yl]methyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]amino]methyl]phenyl]boronic acid
CID 10234437
N'-benzyl-N-[3-(diethylamino)propyl]-N'-methyloxamide
CID 108518765
1-[3-(diethylamino)propyl]-3-(4-ethoxyphenyl)urea
CID 3669043
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(2-fluorophenyl)methyl]ethanamine;oxalic acid
CID 163327826
[2-[[[10-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-3-[4-(7-ethyl-5,5-dimethyl-3-methyliminobenzo[b][1]benzosilin-10-yl)-3-methylphenyl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
CID 159587765
[2-[[[10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-2-[1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-5-yl]anthracen-9-yl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
CID 147447480

Frequently Asked Questions

What is the IUPAC name of CID 153385010?
The IUPAC name of CID 153385010 (CID 153385010) is not available.
What is the SMILES notation for CID 153385010?
The canonical SMILES for CID 153385010 is C=C(C)C(=O)NCCCN(Cc1ccc(CN(Cc2ccc(OCC)cc2)Cc2ccccc2[B]O)cc1)Cc1ccccc1B(O)O.
What is the InChIKey of CID 153385010?
The InChIKey is CELHYTDYGCWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46B2N3O5/c1-4-48-35-20-18-32(19-21-35)26-43(27-33-10-5-7-12-36(33)39-45)25-31-16-14-30(15-17-31)24-42(23-9-22-41-38(44)29(2)3)28-34-11-6-8-13-37(34)40(46)47/h5-8,10-21,45-47H,2,4,9,22-28H2,1,3H3,(H,41,44).
What are the key properties of CID 153385010?
CID 153385010 has a molecular weight of 646.43 g/mol, XLogP of 3.29, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153385010 is sourced from PubChem (CID 153385010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).