carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)

C30H40ClN5O6W — CID 166148354

IUPACcarbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)
SMILESCNCO.[CH2-]C(C)(C)OCCc1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.[CH3-].[W+2]
InChIInChI=1S/C27H30ClN4O5.C2H7NO.CH3.W/c1-27(2,3)37-9-8-16-11-19(28)13-20(12-16)30-26(36)29-14-17-4-5-21-18(10-17)15-32(25(21)35)22-6-7-23(33)31-24(22)34;1-3-2-4;;/h4-5,10-13,22H,1,6-9,14-15H2,2-3H3,(H2,29,30,36)(H,31,33,34);3-4H,2H2,1H3;1H3;/q-1;;-1;+2
InChIKeyJTYFANIDZWQLSK-UHFFFAOYSA-N
MW785.97 g/mol
LogP3.20
Rot. Bonds9

About carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)

carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+) (PubChem CID 166148354) has the molecular formula C30H40ClN5O6W and a molecular weight of 785.97 g/mol. Its IUPAC name is carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+).

Molecular Properties

Compound Namecarbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)
PubChem CID166148354
Molecular FormulaC30H40ClN5O6W
Molecular Weight785.97 g/mol
Exact Mass785.22
IUPAC Namecarbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)
SMILESCNCO.[CH2-]C(C)(C)OCCc1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.[CH3-].[W+2]
InChIInChI=1S/C27H30ClN4O5.C2H7NO.CH3.W/c1-27(2,3)37-9-8-16-11-19(28)13-20(12-16)30-26(36)29-14-17-4-5-21-18(10-17)15-32(25(21)35)22-6-7-23(33)31-24(22)34;1-3-2-4;;/h4-5,10-13,22H,1,6-9,14-15H2,2-3H3,(H2,29,30,36)(H,31,33,34);3-4H,2H2,1H3;1H3;/q-1;;-1;+2
InChIKeyJTYFANIDZWQLSK-UHFFFAOYSA-N
XLogP3.20
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.97
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171765933
1-[3-chloro-5-[2-methyl-4-(2-methyl-1-oxopropan-2-yl)oxybutan-2-yl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166148535
1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166148837
1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166148776
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 171364370
1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 70944165
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
2-amino-N-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxymethyl]acetamide
CID 166154435

Frequently Asked Questions

What is the IUPAC name of carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)?
The IUPAC name of carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+) (CID 166148354) is carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+).
What is the SMILES notation for carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)?
The canonical SMILES for carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+) is CNCO.[CH2-]C(C)(C)OCCc1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.[CH3-].[W+2].
What is the InChIKey of carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)?
The InChIKey is JTYFANIDZWQLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN4O5.C2H7NO.CH3.W/c1-27(2,3)37-9-8-16-11-19(28)13-20(12-16)30-26(36)29-14-17-4-5-21-18(10-17)15-32(25(21)35)22-6-7-23(33)31-24(22)34;1-3-2-4;;/h4-5,10-13,22H,1,6-9,14-15H2,2-3H3,(H2,29,30,36)(H,31,33,34);3-4H,2H2,1H3;1H3;/q-1;;-1;+2.
What are the key properties of carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)?
carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+) has a molecular weight of 785.97 g/mol, XLogP of 3.20, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+) is sourced from PubChem (CID 166148354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).