chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

C27H22Cl2N4O6S — CID 143011062

IUPACchloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESO=C(Cl)Oc1ccc(Cn2c(=O)c(C(=O)OCCl)c(N3CCN(C(=O)c4cccs4)CC3)c3cccnc32)cc1
InChIInChI=1S/C27H22Cl2N4O6S/c28-16-38-26(36)21-22(31-10-12-32(13-11-31)24(34)20-4-2-14-40-20)19-3-1-9-30-23(19)33(25(21)35)15-17-5-7-18(8-6-17)39-27(29)37/h1-9,14H,10-13,15-16H2
InChIKeyDBLSNJHGSDECOY-UHFFFAOYSA-N
MW601.47 g/mol
LogP4.56
Rot. Bonds7

About chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (PubChem CID 143011062) has the molecular formula C27H22Cl2N4O6S and a molecular weight of 601.47 g/mol. Its IUPAC name is chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namechloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
PubChem CID143011062
Molecular FormulaC27H22Cl2N4O6S
Molecular Weight601.47 g/mol
Exact Mass600.06
IUPAC Namechloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESO=C(Cl)Oc1ccc(Cn2c(=O)c(C(=O)OCCl)c(N3CCN(C(=O)c4cccs4)CC3)c3cccnc32)cc1
InChIInChI=1S/C27H22Cl2N4O6S/c28-16-38-26(36)21-22(31-10-12-32(13-11-31)24(34)20-4-2-14-40-20)19-3-1-9-30-23(19)33(25(21)35)15-17-5-7-18(8-6-17)39-27(29)37/h1-9,14H,10-13,15-16H2
InChIKeyDBLSNJHGSDECOY-UHFFFAOYSA-N
XLogP4.56
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (CID 143011062) is chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is O=C(Cl)Oc1ccc(Cn2c(=O)c(C(=O)OCCl)c(N3CCN(C(=O)c4cccs4)CC3)c3cccnc32)cc1.
What is the InChIKey of chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is DBLSNJHGSDECOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O6S/c28-16-38-26(36)21-22(31-10-12-32(13-11-31)24(34)20-4-2-14-40-20)19-3-1-9-30-23(19)33(25(21)35)15-17-5-7-18(8-6-17)39-27(29)37/h1-9,14H,10-13,15-16H2.
What are the key properties of chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 601.47 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 1-[(4-carbonochloridoyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 143011062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).