2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione

C24H17ClN2O3 — CID 159017337

IUPAC2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione
SMILESO=C(Cc1cccnc1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H17ClN2O3/c25-21-22(24(30)19-6-2-1-5-18(19)23(21)29)27-14-15-7-9-17(10-8-15)20(28)12-16-4-3-11-26-13-16/h1-11,13,27H,12,14H2
InChIKeyJTGIOEBDZBPWOW-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.13
Rot. Bonds6

About 2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione

2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione (PubChem CID 159017337) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione
PubChem CID159017337
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione
SMILESO=C(Cc1cccnc1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H17ClN2O3/c25-21-22(24(30)19-6-2-1-5-18(19)23(21)29)27-14-15-7-9-17(10-8-15)20(28)12-16-4-3-11-26-13-16/h1-11,13,27H,12,14H2
InChIKeyJTGIOEBDZBPWOW-UHFFFAOYSA-N
XLogP4.13
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.13
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 148898004
2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 157396744
2-chloro-3-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 148721786
2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 161136746
2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 147193150
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide
CID 126485549
1-[[4-[2-(2-phenylphenyl)acetyl]phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 158717342
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide
CID 126485536
2-pyridin-3-yl-1-pyrimidin-5-ylethanone
CID 62553059
1-(4-cyclobutylphenyl)-2-pyridin-3-ylethanone
CID 116505569
1-(4-chloro-3-methoxyphenyl)-2-pyridin-3-ylethanone
CID 79698529
N'-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 44998655

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione (CID 159017337) is 2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione is O=C(Cc1cccnc1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione?
The InChIKey is JTGIOEBDZBPWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c25-21-22(24(30)19-6-2-1-5-18(19)23(21)29)27-14-15-7-9-17(10-8-15)20(28)12-16-4-3-11-26-13-16/h1-11,13,27H,12,14H2.
What are the key properties of 2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione?
2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione has a molecular weight of 416.86 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione is sourced from PubChem (CID 159017337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).