1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)

C28H32BN3O6W — CID 155589498

IUPAC1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)
SMILESCOc1ccc2c(c1)C(=O)N(CCc1c[c-]c(B(NC(=O)NC3CCCCC3)O[C-]=O)cc1)C(=O)C2(C)C.[W+2]
InChIInChI=1S/C28H32BN3O6.W/c1-28(2)24-14-13-22(37-3)17-23(24)25(34)32(26(28)35)16-15-19-9-11-20(12-10-19)29(38-18-33)31-27(36)30-21-7-5-4-6-8-21;/h9-11,13-14,17,21H,4-8,15-16H2,1-3H3,(H2,30,31,36);/q-2;+2
InChIKeyPEBJYJDTRKDGML-UHFFFAOYSA-N
MW701.23 g/mol
LogP2.41
Rot. Bonds9

About 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)

1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+) (PubChem CID 155589498) has the molecular formula C28H32BN3O6W and a molecular weight of 701.23 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+).

Molecular Properties

Compound Name1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)
PubChem CID155589498
Molecular FormulaC28H32BN3O6W
Molecular Weight701.23 g/mol
Exact Mass701.19
IUPAC Name1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)
SMILESCOc1ccc2c(c1)C(=O)N(CCc1c[c-]c(B(NC(=O)NC3CCCCC3)O[C-]=O)cc1)C(=O)C2(C)C.[W+2]
InChIInChI=1S/C28H32BN3O6.W/c1-28(2)24-14-13-22(37-3)17-23(24)25(34)32(26(28)35)16-15-19-9-11-20(12-10-19)29(38-18-33)31-27(36)30-21-7-5-4-6-8-21;/h9-11,13-14,17,21H,4-8,15-16H2,1-3H3,(H2,30,31,36);/q-2;+2
InChIKeyPEBJYJDTRKDGML-UHFFFAOYSA-N
XLogP2.41
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.23
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+) with MolForge

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Related Compounds

7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione
CID 134258159
4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide
CID 171977490
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
1-cyclohexyl-3-[4-[2-(1,3-dihydroxy-7-methoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethyl]phenyl]sulfonylurea
CID 175096995
N-cyclobutyl-1-(cyclohexylmethyl)-5-(2-ethyl-5-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 70948738
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
N-cycloheptyl-9-cyclopropyl-4-methoxy-10-methyl-8-oxo-14,18-dioxa-9-azatetracyclo[9.9.0.02,7.013,19]icosa-1(20),2(7),3,5,11,13(19)-hexaene-10-carboxamide
CID 143555910
(1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110893
2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220093
1-cyclododecyl-3-[(4-ethoxyphenyl)methyl]urea
CID 108884395
N-cyclopentyl-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 7465174
(3S)-2-butyl-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739552

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)?
The IUPAC name of 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+) (CID 155589498) is 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+).
What is the SMILES notation for 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)?
The canonical SMILES for 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+) is COc1ccc2c(c1)C(=O)N(CCc1c[c-]c(B(NC(=O)NC3CCCCC3)O[C-]=O)cc1)C(=O)C2(C)C.[W+2].
What is the InChIKey of 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)?
The InChIKey is PEBJYJDTRKDGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BN3O6.W/c1-28(2)24-14-13-22(37-3)17-23(24)25(34)32(26(28)35)16-15-19-9-11-20(12-10-19)29(38-18-33)31-27(36)30-21-7-5-4-6-8-21;/h9-11,13-14,17,21H,4-8,15-16H2,1-3H3,(H2,30,31,36);/q-2;+2.
What are the key properties of 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)?
1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+) has a molecular weight of 701.23 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+) is sourced from PubChem (CID 155589498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).