4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide

C27H18ClN3O3 — CID 126485549

IUPAC4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide
SMILESO=C(Nc1cccc2ncccc12)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H18ClN3O3/c28-23-24(26(33)19-6-2-1-5-18(19)25(23)32)30-15-16-10-12-17(13-11-16)27(34)31-22-9-3-8-21-20(22)7-4-14-29-21/h1-14,30H,15H2,(H,31,34)
InChIKeyMQPRRXYFFQNUKW-UHFFFAOYSA-N
MW467.91 g/mol
LogP5.11
Rot. Bonds5

About 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide

4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide (PubChem CID 126485549) has the molecular formula C27H18ClN3O3 and a molecular weight of 467.91 g/mol. Its IUPAC name is 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide.

Molecular Properties

Compound Name4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide
PubChem CID126485549
Molecular FormulaC27H18ClN3O3
Molecular Weight467.91 g/mol
Exact Mass467.10
IUPAC Name4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide
SMILESO=C(Nc1cccc2ncccc12)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C27H18ClN3O3/c28-23-24(26(33)19-6-2-1-5-18(19)25(23)32)30-15-16-10-12-17(13-11-16)27(34)31-22-9-3-8-21-20(22)7-4-14-29-21/h1-14,30H,15H2,(H,31,34)
InChIKeyMQPRRXYFFQNUKW-UHFFFAOYSA-N
XLogP5.11
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.91
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide 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

4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 126485522
4-(benzenesulfonamidomethyl)-N-quinolin-5-ylbenzamide
CID 42534314
4-(bromomethyl)-N-quinolin-5-ylbenzamide
CID 102850797
N-quinolin-5-ylpyridine-2-carboxamide
CID 3985423
3-chloro-N-quinolin-5-ylbenzamide
CID 5127132
2,6-dichloro-N-quinolin-5-ylpyridine-4-carboxamide
CID 2782162
4-(methylamino)-N-quinolin-5-ylbenzamide
CID 62187273
2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione
CID 159017337
2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 148898004
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide
CID 126485536
4-(diethylamino)-N-quinolin-5-ylbenzamide
CID 112767915
4-methylsulfinyl-N-quinolin-5-ylbenzamide
CID 51182481

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide?
The IUPAC name of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide (CID 126485549) is 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide.
What is the SMILES notation for 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide?
The canonical SMILES for 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide is O=C(Nc1cccc2ncccc12)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide?
The InChIKey is MQPRRXYFFQNUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O3/c28-23-24(26(33)19-6-2-1-5-18(19)25(23)32)30-15-16-10-12-17(13-11-16)27(34)31-22-9-3-8-21-20(22)7-4-14-29-21/h1-14,30H,15H2,(H,31,34).
What are the key properties of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide?
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide has a molecular weight of 467.91 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide is sourced from PubChem (CID 126485549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).