2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid

C19H18ClN3O6 — CID 118978367

IUPAC2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCN1Cc2c(c(O)c(C(=O)NCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C19H18ClN3O6/c1-22-9-13-12(6-14(22)24)17(27)16(18(28)21-7-15(25)26)19(29)23(13)8-10-2-4-11(20)5-3-10/h2-5,27H,6-9H2,1H3,(H,21,28)(H,25,26)
InChIKeyYZRDGNKMUURJIG-UHFFFAOYSA-N
MW419.82 g/mol
LogP0.58
Rot. Bonds5

About 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid

2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid (PubChem CID 118978367) has the molecular formula C19H18ClN3O6 and a molecular weight of 419.82 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid
PubChem CID118978367
Molecular FormulaC19H18ClN3O6
Molecular Weight419.82 g/mol
Exact Mass419.09
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCN1Cc2c(c(O)c(C(=O)NCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C19H18ClN3O6/c1-22-9-13-12(6-14(22)24)17(27)16(18(28)21-7-15(25)26)19(29)23(13)8-10-2-4-11(20)5-3-10/h2-5,27H,6-9H2,1H3,(H,21,28)(H,25,26)
InChIKeyYZRDGNKMUURJIG-UHFFFAOYSA-N
XLogP0.58
TPSA128.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid (CID 118978367) is 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid is CN1Cc2c(c(O)c(C(=O)NCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid?
The InChIKey is YZRDGNKMUURJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6/c1-22-9-13-12(6-14(22)24)17(27)16(18(28)21-7-15(25)26)19(29)23(13)8-10-2-4-11(20)5-3-10/h2-5,27H,6-9H2,1H3,(H,21,28)(H,25,26).
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid?
2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid has a molecular weight of 419.82 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-2,6-dioxo-5,8-dihydro-1,7-naphthyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118978367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).