Skip to content

2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid

C27H28N4O4 — CID 156876629

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CCC(c4ccn(C)n4)C3)cc(=O)c2c1
InChIInChI=1S/C27H28N4O4/c1-16-12-20(17(2)28-23-7-5-4-6-19(23)27(33)34)26-21(13-16)24(32)14-25(35-26)31-11-8-18(15-31)22-9-10-30(3)29-22/h4-7,9-10,12-14,17-18,28H,8,11,15H2,1-3H3,(H,33,34)
InChIKeyXRKQYBZAROPHNH-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.70
Rot. Bonds6

About 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876629) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID156876629
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CCC(c4ccn(C)n4)C3)cc(=O)c2c1
InChIInChI=1S/C27H28N4O4/c1-16-12-20(17(2)28-23-7-5-4-6-19(23)27(33)34)26-21(13-16)24(32)14-25(35-26)31-11-8-18(15-31)22-9-10-30(3)29-22/h4-7,9-10,12-14,17-18,28H,8,11,15H2,1-3H3,(H,33,34)
InChIKeyXRKQYBZAROPHNH-UHFFFAOYSA-N
XLogP4.70
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 156876629) is 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CCC(c4ccn(C)n4)C3)cc(=O)c2c1.
What is the InChIKey of 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is XRKQYBZAROPHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-16-12-20(17(2)28-23-7-5-4-6-19(23)27(33)34)26-21(13-16)24(32)14-25(35-26)31-11-8-18(15-31)22-9-10-30(3)29-22/h4-7,9-10,12-14,17-18,28H,8,11,15H2,1-3H3,(H,33,34).
What are the key properties of 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 472.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-methyl-2-[3-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.