2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol

C44H44Cl2N8O9 — CID 158285573

IUPAC2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol
SMILESCC1(O)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cccnc32)C1.CC1(O)CNC1.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C22H21ClN4O4.C18H14ClN3O4.C4H9NO/c1-22(31)12-26(13-22)18(28)11-27-19-15(3-2-8-24-19)9-17(21(27)30)20(29)25-10-14-4-6-16(23)7-5-14;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-4(6)2-5-3-4/h2-9,31H,10-13H2,1H3,(H,25,29);1-8H,9-10H2,(H,21,25)(H,23,24);5-6H,2-3H2,1H3
InChIKeyGKSWQQRKDKTUHC-UHFFFAOYSA-N
MW899.79 g/mol
LogP2.98
Rot. Bonds10

About 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol (PubChem CID 158285573) has the molecular formula C44H44Cl2N8O9 and a molecular weight of 899.79 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol
PubChem CID158285573
Molecular FormulaC44H44Cl2N8O9
Molecular Weight899.79 g/mol
Exact Mass898.26
IUPAC Name2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol
SMILESCC1(O)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cccnc32)C1.CC1(O)CNC1.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C22H21ClN4O4.C18H14ClN3O4.C4H9NO/c1-22(31)12-26(13-22)18(28)11-27-19-15(3-2-8-24-19)9-17(21(27)30)20(29)25-10-14-4-6-16(23)7-5-14;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-4(6)2-5-3-4/h2-9,31H,10-13H2,1H3,(H,25,29);1-8H,9-10H2,(H,21,25)(H,23,24);5-6H,2-3H2,1H3
InChIKeyGKSWQQRKDKTUHC-UHFFFAOYSA-N
XLogP2.98
TPSA238.08 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.79
LogP ≤ 52.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol (CID 158285573) is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol is CC1(O)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cccnc32)C1.CC1(O)CNC1.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol?
The InChIKey is GKSWQQRKDKTUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4.C18H14ClN3O4.C4H9NO/c1-22(31)12-26(13-22)18(28)11-27-19-15(3-2-8-24-19)9-17(21(27)30)20(29)25-10-14-4-6-16(23)7-5-14;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-4(6)2-5-3-4/h2-9,31H,10-13H2,1H3,(H,25,29);1-8H,9-10H2,(H,21,25)(H,23,24);5-6H,2-3H2,1H3.
What are the key properties of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol?
2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol has a molecular weight of 899.79 g/mol, XLogP of 2.98, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol is sourced from PubChem (CID 158285573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).