methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate

C23H21ClN4O5 — CID 118135832

IUPACmethyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C23H21ClN4O5/c1-33-23(32)18-8-10-27(18)19(29)13-28-20-15(3-2-9-25-20)11-17(22(28)31)21(30)26-12-14-4-6-16(24)7-5-14/h2-7,9,11,18H,8,10,12-13H2,1H3,(H,26,30)
InChIKeySBVHPVCWEBJAON-UHFFFAOYSA-N
MW468.90 g/mol
LogP1.75
Rot. Bonds6

About methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate

methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate (PubChem CID 118135832) has the molecular formula C23H21ClN4O5 and a molecular weight of 468.90 g/mol. Its IUPAC name is methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate
PubChem CID118135832
Molecular FormulaC23H21ClN4O5
Molecular Weight468.90 g/mol
Exact Mass468.12
IUPAC Namemethyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C23H21ClN4O5/c1-33-23(32)18-8-10-27(18)19(29)13-28-20-15(3-2-9-25-20)11-17(22(28)31)21(30)26-12-14-4-6-16(24)7-5-14/h2-7,9,11,18H,8,10,12-13H2,1H3,(H,26,30)
InChIKeySBVHPVCWEBJAON-UHFFFAOYSA-N
XLogP1.75
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate (CID 118135832) is methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate is COC(=O)C1CCN1C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.
What is the InChIKey of methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate?
The InChIKey is SBVHPVCWEBJAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5/c1-33-23(32)18-8-10-27(18)19(29)13-28-20-15(3-2-9-25-20)11-17(22(28)31)21(30)26-12-14-4-6-16(24)7-5-14/h2-7,9,11,18H,8,10,12-13H2,1H3,(H,26,30).
What are the key properties of methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate?
methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate has a molecular weight of 468.90 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetyl]azetidine-2-carboxylate is sourced from PubChem (CID 118135832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).