3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol

C46H50Cl2N10O9 — CID 157428906

IUPAC3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol
SMILESCC1(O)CN(C(=O)CCn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3ccc(N)nc32)C1.CC1(O)CNC1.Nc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CCC(=O)O)c2n1
InChIInChI=1S/C23H24ClN5O4.C19H17ClN4O4.C4H9NO/c1-23(33)12-28(13-23)19(30)8-9-29-20-15(4-7-18(25)27-20)10-17(22(29)32)21(31)26-11-14-2-5-16(24)6-3-14;20-13-4-1-11(2-5-13)10-22-18(27)14-9-12-3-6-15(21)23-17(12)24(19(14)28)8-7-16(25)26;1-4(6)2-5-3-4/h2-7,10,33H,8-9,11-13H2,1H3,(H2,25,27)(H,26,31);1-6,9H,7-8,10H2,(H2,21,23)(H,22,27)(H,25,26);5-6H,2-3H2,1H3
InChIKeyBQHHCGKIODWFLJ-UHFFFAOYSA-N
MW957.87 g/mol
LogP2.92
Rot. Bonds12

About 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol

3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol (PubChem CID 157428906) has the molecular formula C46H50Cl2N10O9 and a molecular weight of 957.87 g/mol. Its IUPAC name is 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol.

Molecular Properties

Compound Name3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol
PubChem CID157428906
Molecular FormulaC46H50Cl2N10O9
Molecular Weight957.87 g/mol
Exact Mass956.31
IUPAC Name3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol
SMILESCC1(O)CN(C(=O)CCn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3ccc(N)nc32)C1.CC1(O)CNC1.Nc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CCC(=O)O)c2n1
InChIInChI=1S/C23H24ClN5O4.C19H17ClN4O4.C4H9NO/c1-23(33)12-28(13-23)19(30)8-9-29-20-15(4-7-18(25)27-20)10-17(22(29)32)21(31)26-11-14-2-5-16(24)6-3-14;20-13-4-1-11(2-5-13)10-22-18(27)14-9-12-3-6-15(21)23-17(12)24(19(14)28)8-7-16(25)26;1-4(6)2-5-3-4/h2-7,10,33H,8-9,11-13H2,1H3,(H2,25,27)(H,26,31);1-6,9H,7-8,10H2,(H2,21,23)(H,22,27)(H,25,26);5-6H,2-3H2,1H3
InChIKeyBQHHCGKIODWFLJ-UHFFFAOYSA-N
XLogP2.92
TPSA290.12 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.87
LogP ≤ 52.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-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 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol?
The IUPAC name of 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol (CID 157428906) is 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol.
What is the SMILES notation for 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol?
The canonical SMILES for 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol is CC1(O)CN(C(=O)CCn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3ccc(N)nc32)C1.CC1(O)CNC1.Nc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CCC(=O)O)c2n1.
What is the InChIKey of 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol?
The InChIKey is BQHHCGKIODWFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4.C19H17ClN4O4.C4H9NO/c1-23(33)12-28(13-23)19(30)8-9-29-20-15(4-7-18(25)27-20)10-17(22(29)32)21(31)26-11-14-2-5-16(24)6-3-14;20-13-4-1-11(2-5-13)10-22-18(27)14-9-12-3-6-15(21)23-17(12)24(19(14)28)8-7-16(25)26;1-4(6)2-5-3-4/h2-7,10,33H,8-9,11-13H2,1H3,(H2,25,27)(H,26,31);1-6,9H,7-8,10H2,(H2,21,23)(H,22,27)(H,25,26);5-6H,2-3H2,1H3.
What are the key properties of 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol?
3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol has a molecular weight of 957.87 g/mol, XLogP of 2.92, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-amino-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]propanoic acid;7-amino-N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxy-3-methylazetidin-1-yl)-3-oxopropyl]-2-oxo-1,8-naphthyridine-3-carboxamide;3-methylazetidin-3-ol is sourced from PubChem (CID 157428906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).