4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid

C25H25N3O5 — CID 155532694

IUPAC4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid
SMILESCN1CCN(c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1
InChIInChI=1S/C25H25N3O5/c1-26-10-12-27(13-11-26)18-6-7-20-19-8-9-28(15-21(19)25(32)33-22(20)14-18)23(29)16-2-4-17(5-3-16)24(30)31/h2-7,14H,8-13,15H2,1H3,(H,30,31)
InChIKeyBCOCNMHXRDDJRD-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.44
Rot. Bonds3

About 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid

4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid (PubChem CID 155532694) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid
PubChem CID155532694
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid
SMILESCN1CCN(c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1
InChIInChI=1S/C25H25N3O5/c1-26-10-12-27(13-11-26)18-6-7-20-19-8-9-28(15-21(19)25(32)33-22(20)14-18)23(29)16-2-4-17(5-3-16)24(30)31/h2-7,14H,8-13,15H2,1H3,(H,30,31)
InChIKeyBCOCNMHXRDDJRD-UHFFFAOYSA-N
XLogP2.44
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]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

Related Compounds

Rhodamine B
CID 6694
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-
CID 6695
N-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide
CID 122042
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, acetate (1:1)
CID 65230
Rhodamine B Stearate
CID 61398
Tetramethylrhodamine-5-maleimide
CID 5289288
4-[8-[(2,2-Dimethyl-3,4-dihydrochromen-8-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 68093096
CETP inhibitor HL16
CID 126695276
3-Benzoyl-7-(diethylamino)chromen-2-one
CID 4082687
7-(Diethylamino)-3-phenyl-2H-chromen-2-one
CID 688943
4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 118719870
8-(Diethylamino)naphtho[1,2-c]chromene-1,4,5-trione
CID 137631699

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid?
The IUPAC name of 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid (CID 155532694) is 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid.
What is the SMILES notation for 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid?
The canonical SMILES for 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid is CN1CCN(c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1.
What is the InChIKey of 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid?
The InChIKey is BCOCNMHXRDDJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-26-10-12-27(13-11-26)18-6-7-20-19-8-9-28(15-21(19)25(32)33-22(20)14-18)23(29)16-2-4-17(5-3-16)24(30)31/h2-7,14H,8-13,15H2,1H3,(H,30,31).
What are the key properties of 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid?
4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid has a molecular weight of 447.49 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzoic acid is sourced from PubChem (CID 155532694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).