CID 161474111

C45H50Cl4N8O6Sn2 — CID 161474111

IUPAC—
SMILESCOC(=O)c1cncc(C)n1.COC(=O)c1cncc(Cc2ccc3ncc(Cl)cc3c2)n1.COC(=O)c1cncc(Cl)n1.C[Sn](C)C.C[Sn](C)C.ClCc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C16H12ClN3O2.C10H7Cl2N.C7H8N2O2.C6H5ClN2O2.6CH3.2Sn/c1-22-16(21)15-9-18-8-13(20-15)5-10-2-3-14-11(4-10)6-12(17)7-19-14;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-5-3-8-4-6(9-5)7(10)11-2;1-11-6(10)4-2-8-3-5(7)9-4;;;;;;;;/h2-4,6-9H,5H2,1H3;1-4,6H,5H2;3-4H,1-2H3;2-3H,1H3;6*1H3;;
InChIKeyWDMHDRMJYQGCNV-UHFFFAOYSA-N
MW1178.18 g/mol
LogP10.91
Rot. Bonds6

About CID 161474111

CID 161474111 (PubChem CID 161474111) has the molecular formula C45H50Cl4N8O6Sn2 and a molecular weight of 1178.18 g/mol.

Molecular Properties

Compound NameCID 161474111
PubChem CID161474111
Molecular FormulaC45H50Cl4N8O6Sn2
Molecular Weight1178.18 g/mol
Exact Mass1178.07
IUPAC Name—
SMILESCOC(=O)c1cncc(C)n1.COC(=O)c1cncc(Cc2ccc3ncc(Cl)cc3c2)n1.COC(=O)c1cncc(Cl)n1.C[Sn](C)C.C[Sn](C)C.ClCc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C16H12ClN3O2.C10H7Cl2N.C7H8N2O2.C6H5ClN2O2.6CH3.2Sn/c1-22-16(21)15-9-18-8-13(20-15)5-10-2-3-14-11(4-10)6-12(17)7-19-14;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-5-3-8-4-6(9-5)7(10)11-2;1-11-6(10)4-2-8-3-5(7)9-4;;;;;;;;/h2-4,6-9H,5H2,1H3;1-4,6H,5H2;3-4H,1-2H3;2-3H,1H3;6*1H3;;
InChIKeyWDMHDRMJYQGCNV-UHFFFAOYSA-N
XLogP10.91
TPSA182.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.18
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane
CID 145002031
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-6-[(3-chloroquinolin-6-yl)methyl]pyrazine-2-carboxamide;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyrimidine-4-carboxamide
CID 158074461
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 158099731
methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 134177944
ethane;ethyl 2-[2-[2-(3-chloroquinolin-6-yl)acetyl]hydrazinyl]-2-oxoacetate
CID 145441118
2-(3-chloroquinolin-6-yl)acetohydrazide
CID 134178519
methyl 6-(aminomethyl)pyrazine-2-carboxylate
CID 58009434
6-(chloromethyl)quinoline-2-carbonitrile;methyl 2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate
CID 158155260
sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide
CID 157136664
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 158510264
2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane
CID 159532083

Frequently Asked Questions

What is the IUPAC name of CID 161474111?
The IUPAC name of CID 161474111 (CID 161474111) is not available.
What is the SMILES notation for CID 161474111?
The canonical SMILES for CID 161474111 is COC(=O)c1cncc(C)n1.COC(=O)c1cncc(Cc2ccc3ncc(Cl)cc3c2)n1.COC(=O)c1cncc(Cl)n1.C[Sn](C)C.C[Sn](C)C.ClCc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of CID 161474111?
The InChIKey is WDMHDRMJYQGCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2.C10H7Cl2N.C7H8N2O2.C6H5ClN2O2.6CH3.2Sn/c1-22-16(21)15-9-18-8-13(20-15)5-10-2-3-14-11(4-10)6-12(17)7-19-14;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-5-3-8-4-6(9-5)7(10)11-2;1-11-6(10)4-2-8-3-5(7)9-4;;;;;;;;/h2-4,6-9H,5H2,1H3;1-4,6H,5H2;3-4H,1-2H3;2-3H,1H3;6*1H3;;.
What are the key properties of CID 161474111?
CID 161474111 has a molecular weight of 1178.18 g/mol, XLogP of 10.91, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161474111 is sourced from PubChem (CID 161474111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).