CID 87746669

C26H24AsCl2N3O4 — CID 87746669

IUPAC—
SMILESCOc1cc(NC(=O)Nc2ccc3c(c2)CN(C(=O)[C@H]([As])Cc2ccc(Cl)cc2Cl)C3)cc(OC)c1
InChIInChI=1S/C26H24AsCl2N3O4/c1-35-21-10-20(11-22(12-21)36-2)31-26(34)30-19-6-4-16-13-32(14-17(16)7-19)25(33)23(27)8-15-3-5-18(28)9-24(15)29/h3-7,9-12,23H,8,13-14H2,1-2H3,(H2,30,31,34)/t23-/m1/s1
InChIKeyOBWKQOWXJCRCDJ-HSZRJFAPSA-N
MW588.32 g/mol
LogP5.70
Rot. Bonds7

About CID 87746669

CID 87746669 (PubChem CID 87746669) has the molecular formula C26H24AsCl2N3O4 and a molecular weight of 588.32 g/mol.

Molecular Properties

Compound NameCID 87746669
PubChem CID87746669
Molecular FormulaC26H24AsCl2N3O4
Molecular Weight588.32 g/mol
Exact Mass587.04
IUPAC Name—
SMILESCOc1cc(NC(=O)Nc2ccc3c(c2)CN(C(=O)[C@H]([As])Cc2ccc(Cl)cc2Cl)C3)cc(OC)c1
InChIInChI=1S/C26H24AsCl2N3O4/c1-35-21-10-20(11-22(12-21)36-2)31-26(34)30-19-6-4-16-13-32(14-17(16)7-19)25(33)23(27)8-15-3-5-18(28)9-24(15)29/h3-7,9-12,23H,8,13-14H2,1-2H3,(H2,30,31,34)/t23-/m1/s1
InChIKeyOBWKQOWXJCRCDJ-HSZRJFAPSA-N
XLogP5.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.32
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69237879
3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea
CID 69186154
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
CID 69193547
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
CID 164907179
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide
CID 69193170
1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990
N-[2-chloro-4-(2-hydroxyethoxy)phenyl]-6-[(3,5-dimethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 91565311
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 69193561
1-(4-amino-3-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869425
1-(3,5-dichlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869520
2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate
CID 164907224
(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69237846

Frequently Asked Questions

What is the IUPAC name of CID 87746669?
The IUPAC name of CID 87746669 (CID 87746669) is not available.
What is the SMILES notation for CID 87746669?
The canonical SMILES for CID 87746669 is COc1cc(NC(=O)Nc2ccc3c(c2)CN(C(=O)[C@H]([As])Cc2ccc(Cl)cc2Cl)C3)cc(OC)c1.
What is the InChIKey of CID 87746669?
The InChIKey is OBWKQOWXJCRCDJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24AsCl2N3O4/c1-35-21-10-20(11-22(12-21)36-2)31-26(34)30-19-6-4-16-13-32(14-17(16)7-19)25(33)23(27)8-15-3-5-18(28)9-24(15)29/h3-7,9-12,23H,8,13-14H2,1-2H3,(H2,30,31,34)/t23-/m1/s1.
What are the key properties of CID 87746669?
CID 87746669 has a molecular weight of 588.32 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87746669 is sourced from PubChem (CID 87746669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).