4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid

C25H28N4O4 — CID 175197906

IUPAC4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid
SMILESCN(CCC(=O)N1CCC(C(=O)c2ccc3c(cnn3C)c2)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N4O4/c1-27(21-6-3-18(4-7-21)25(32)33)12-11-23(30)29-13-9-17(10-14-29)24(31)19-5-8-22-20(15-19)16-26-28(22)2/h3-8,15-17H,9-14H2,1-2H3,(H,32,33)
InChIKeyOYDSWTJQAFGCIO-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.22
Rot. Bonds7

About 4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid

4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid (PubChem CID 175197906) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid
PubChem CID175197906
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid
SMILESCN(CCC(=O)N1CCC(C(=O)c2ccc3c(cnn3C)c2)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N4O4/c1-27(21-6-3-18(4-7-21)25(32)33)12-11-23(30)29-13-9-17(10-14-29)24(31)19-5-8-22-20(15-19)16-26-28(22)2/h3-8,15-17H,9-14H2,1-2H3,(H,32,33)
InChIKeyOYDSWTJQAFGCIO-UHFFFAOYSA-N
XLogP3.22
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid (CID 175197906) is 4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid is CN(CCC(=O)N1CCC(C(=O)c2ccc3c(cnn3C)c2)CC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid?
The InChIKey is OYDSWTJQAFGCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-27(21-6-3-18(4-7-21)25(32)33)12-11-23(30)29-13-9-17(10-14-29)24(31)19-5-8-22-20(15-19)16-26-28(22)2/h3-8,15-17H,9-14H2,1-2H3,(H,32,33).
What are the key properties of 4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid?
4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-[4-(1-methylindazole-5-carbonyl)piperidin-1-yl]-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 175197906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).