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

C42H40Cl2N8O7 — CID 160761846

IUPACazetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid
SMILESC1CNC1.O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CCC2)c1=O.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C21H19ClN4O3.C18H14ClN3O4.C3H7N/c22-16-6-4-14(5-7-16)12-24-20(28)17-11-15-3-1-8-23-19(15)26(21(17)29)13-18(27)25-9-2-10-25;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;1-2-4-3-1/h1,3-8,11H,2,9-10,12-13H2,(H,24,28);1-8H,9-10H2,(H,21,25)(H,23,24);4H,1-3H2
InChIKeyRYEBUDYATOECPQ-UHFFFAOYSA-N
MW839.74 g/mol
LogP4.26
Rot. Bonds10

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

azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid (PubChem CID 160761846) has the molecular formula C42H40Cl2N8O7 and a molecular weight of 839.74 g/mol. Its IUPAC name is azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid.

Molecular Properties

Compound Nameazetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid
PubChem CID160761846
Molecular FormulaC42H40Cl2N8O7
Molecular Weight839.74 g/mol
Exact Mass838.24
IUPAC Nameazetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid
SMILESC1CNC1.O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CCC2)c1=O.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C21H19ClN4O3.C18H14ClN3O4.C3H7N/c22-16-6-4-14(5-7-16)12-24-20(28)17-11-15-3-1-8-23-19(15)26(21(17)29)13-18(27)25-9-2-10-25;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;1-2-4-3-1/h1,3-8,11H,2,9-10,12-13H2,(H,24,28);1-8H,9-10H2,(H,21,25)(H,23,24);4H,1-3H2
InChIKeyRYEBUDYATOECPQ-UHFFFAOYSA-N
XLogP4.26
TPSA197.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.74
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid?
The IUPAC name of azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid (CID 160761846) is azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid.
What is the SMILES notation for azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid?
The canonical SMILES for azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid is C1CNC1.O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CCC2)c1=O.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.
What is the InChIKey of azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid?
The InChIKey is RYEBUDYATOECPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3.C18H14ClN3O4.C3H7N/c22-16-6-4-14(5-7-16)12-24-20(28)17-11-15-3-1-8-23-19(15)26(21(17)29)13-18(27)25-9-2-10-25;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;1-2-4-3-1/h1,3-8,11H,2,9-10,12-13H2,(H,24,28);1-8H,9-10H2,(H,21,25)(H,23,24);4H,1-3H2.
What are the key properties of azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid?
azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid has a molecular weight of 839.74 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;1-[2-(azetidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid is sourced from PubChem (CID 160761846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).