4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid

C26H26N6O3 — CID 146466649

IUPAC4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1)N1C[C@H](C)N(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
InChIInChI=1S/C26H26N6O3/c1-15-14-32(16(2)13-31(15)17(3)18-5-7-19(8-6-18)26(34)35)24-21(12-28)25(33)30(4)22-10-9-20(11-27)29-23(22)24/h5-10,15-17H,13-14H2,1-4H3,(H,34,35)/t15-,16+,17?/m1/s1
InChIKeyNTBFVJSRBPIZKK-GARXDOFDSA-N
MW470.53 g/mol
LogP3.04
Rot. Bonds4

About 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid

4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid (PubChem CID 146466649) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid
PubChem CID146466649
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1)N1C[C@H](C)N(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
InChIInChI=1S/C26H26N6O3/c1-15-14-32(16(2)13-31(15)17(3)18-5-7-19(8-6-18)26(34)35)24-21(12-28)25(33)30(4)22-10-9-20(11-27)29-23(22)24/h5-10,15-17H,13-14H2,1-4H3,(H,34,35)/t15-,16+,17?/m1/s1
InChIKeyNTBFVJSRBPIZKK-GARXDOFDSA-N
XLogP3.04
TPSA126.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid (CID 146466649) is 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid is CC(c1ccc(C(=O)O)cc1)N1C[C@H](C)N(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C.
What is the InChIKey of 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid?
The InChIKey is NTBFVJSRBPIZKK-GARXDOFDSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-15-14-32(16(2)13-31(15)17(3)18-5-7-19(8-6-18)26(34)35)24-21(12-28)25(33)30(4)22-10-9-20(11-27)29-23(22)24/h5-10,15-17H,13-14H2,1-4H3,(H,34,35)/t15-,16+,17?/m1/s1.
What are the key properties of 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid?
4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid has a molecular weight of 470.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 146466649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).