2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one

C44H42Cl2N10O9 — CID 160501071

IUPAC2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one
SMILESO=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.O=C1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cccnc32)CCN1.O=C1CNCCN1
InChIInChI=1S/C22H20ClN5O4.C18H14ClN3O4.C4H8N2O/c23-16-5-3-14(4-6-16)11-26-21(31)17-10-15-2-1-7-25-20(15)28(22(17)32)13-19(30)27-9-8-24-18(29)12-27;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;7-4-3-5-1-2-6-4/h1-7,10H,8-9,11-13H2,(H,24,29)(H,26,31);1-8H,9-10H2,(H,21,25)(H,23,24);5H,1-3H2,(H,6,7)
InChIKeyQRUBSVKCJPZVBL-UHFFFAOYSA-N
MW925.79 g/mol
LogP1.71
Rot. Bonds10

About 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one (PubChem CID 160501071) has the molecular formula C44H42Cl2N10O9 and a molecular weight of 925.79 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one
PubChem CID160501071
Molecular FormulaC44H42Cl2N10O9
Molecular Weight925.79 g/mol
Exact Mass924.25
IUPAC Name2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one
SMILESO=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.O=C1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cccnc32)CCN1.O=C1CNCCN1
InChIInChI=1S/C22H20ClN5O4.C18H14ClN3O4.C4H8N2O/c23-16-5-3-14(4-6-16)11-26-21(31)17-10-15-2-1-7-25-20(15)28(22(17)32)13-19(30)27-9-8-24-18(29)12-27;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;7-4-3-5-1-2-6-4/h1-7,10H,8-9,11-13H2,(H,24,29)(H,26,31);1-8H,9-10H2,(H,21,25)(H,23,24);5H,1-3H2,(H,6,7)
InChIKeyQRUBSVKCJPZVBL-UHFFFAOYSA-N
XLogP1.71
TPSA255.82 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.79
LogP ≤ 51.71
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]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one 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]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one (CID 160501071) is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one is O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.O=C1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cccnc32)CCN1.O=C1CNCCN1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one?
The InChIKey is QRUBSVKCJPZVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4.C18H14ClN3O4.C4H8N2O/c23-16-5-3-14(4-6-16)11-26-21(31)17-10-15-2-1-7-25-20(15)28(22(17)32)13-19(30)27-9-8-24-18(29)12-27;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;7-4-3-5-1-2-6-4/h1-7,10H,8-9,11-13H2,(H,24,29)(H,26,31);1-8H,9-10H2,(H,21,25)(H,23,24);5H,1-3H2,(H,6,7).
What are the key properties of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one?
2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one has a molecular weight of 925.79 g/mol, XLogP of 1.71, 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]-2-oxo-1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-1,8-naphthyridine-3-carboxamide;piperazin-2-one is sourced from PubChem (CID 160501071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).