CID 89449700

C30H36N4O6Si2 — CID 89449700

IUPAC—
SMILESC[Si]COC(=O)Nc1cccc(Cc2cc(Cc3cccc(NC(=O)N(C)CCO)c3)cc(NC(=O)OC[Si]C)c2)c1
InChIInChI=1S/C30H36N4O6Si2/c1-34(10-11-35)28(36)31-25-8-4-6-21(15-25)12-23-14-24(18-27(17-23)33-30(38)40-20-42-3)13-22-7-5-9-26(16-22)32-29(37)39-19-41-2/h4-9,14-18,35H,10-13,19-20H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)
InChIKeyVWARZAPZPNUBED-UHFFFAOYSA-N
MW604.81 g/mol
LogP4.84
Rot. Bonds13

About CID 89449700

CID 89449700 (PubChem CID 89449700) has the molecular formula C30H36N4O6Si2 and a molecular weight of 604.81 g/mol.

Molecular Properties

Compound NameCID 89449700
PubChem CID89449700
Molecular FormulaC30H36N4O6Si2
Molecular Weight604.81 g/mol
Exact Mass604.22
IUPAC Name—
SMILESC[Si]COC(=O)Nc1cccc(Cc2cc(Cc3cccc(NC(=O)N(C)CCO)c3)cc(NC(=O)OC[Si]C)c2)c1
InChIInChI=1S/C30H36N4O6Si2/c1-34(10-11-35)28(36)31-25-8-4-6-21(15-25)12-23-14-24(18-27(17-23)33-30(38)40-20-42-3)13-22-7-5-9-26(16-22)32-29(37)39-19-41-2/h4-9,14-18,35H,10-13,19-20H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)
InChIKeyVWARZAPZPNUBED-UHFFFAOYSA-N
XLogP4.84
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.81
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methylsilylmethyl N-[3-[[3-[[2-hydroxyethyl(methyl)carbamoyl]amino]phenyl]methyl]-5-[[3-(methylsilylmethoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 158025110
3-(3-ethylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431118
2-[[[2-hydroxyethoxymethyl(dimethyl)silyl]oxy-dimethylsilyl]methoxy]ethyl N-[3-[[3-[bis(2-hydroxyethyl)carbamoylamino]phenyl]methyl]-5-[[3-[2-[[[2-hydroxyethoxymethyl(dimethyl)silyl]oxy-dimethylsilyl]methoxy]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 89341314
3-[3-(1-aminoethyl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 61341691
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
3-(3-ethoxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431448
2-hydroxyethyl N-[3-[[acetyl(methyl)amino]methyl]phenyl]carbamate
CID 79345177
3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea
CID 81056992
3-[3-(aminomethyl)phenyl]-1-(3-methoxypropyl)-1-methylurea
CID 55140706
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
3-(3,5-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431465
3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
CID 57213701

Frequently Asked Questions

What is the IUPAC name of CID 89449700?
The IUPAC name of CID 89449700 (CID 89449700) is not available.
What is the SMILES notation for CID 89449700?
The canonical SMILES for CID 89449700 is C[Si]COC(=O)Nc1cccc(Cc2cc(Cc3cccc(NC(=O)N(C)CCO)c3)cc(NC(=O)OC[Si]C)c2)c1.
What is the InChIKey of CID 89449700?
The InChIKey is VWARZAPZPNUBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6Si2/c1-34(10-11-35)28(36)31-25-8-4-6-21(15-25)12-23-14-24(18-27(17-23)33-30(38)40-20-42-3)13-22-7-5-9-26(16-22)32-29(37)39-19-41-2/h4-9,14-18,35H,10-13,19-20H2,1-3H3,(H,31,36)(H,32,37)(H,33,38).
What are the key properties of CID 89449700?
CID 89449700 has a molecular weight of 604.81 g/mol, XLogP of 4.84, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89449700 is sourced from PubChem (CID 89449700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).