7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C22H21ClN2O5 — CID 163093254

IUPAC7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCc3ccccn3)CC1C)C2=O
InChIInChI=1S/C22H21ClN2O5/c1-12-8-14(25-11-13-6-4-5-7-24-13)9-17(26)22(12)21(27)18-15(28-2)10-16(29-3)19(23)20(18)30-22/h4-7,9-10,12,25H,8,11H2,1-3H3
InChIKeyDEYHHRXMPFSNQY-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.35
Rot. Bonds5

About 7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 163093254) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID163093254
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCc3ccccn3)CC1C)C2=O
InChIInChI=1S/C22H21ClN2O5/c1-12-8-14(25-11-13-6-4-5-7-24-13)9-17(26)22(12)21(27)18-15(28-2)10-16(29-3)19(23)20(18)30-22/h4-7,9-10,12,25H,8,11H2,1-3H3
InChIKeyDEYHHRXMPFSNQY-UHFFFAOYSA-N
XLogP3.35
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-pyridin-2-ylethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253107
4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide
CID 163046589
2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide
CID 127253356
N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide
CID 163092680
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254226
(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223
7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163065318
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[3-(1H-1,2,4-triazol-5-yl)anilino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 125429837
7-chloro-3'-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethylamino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093096
7-chloro-4,6-dimethoxy-5'-methyl-3'-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 162981261
7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 163093469
7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163021298

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 163093254) is 7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCc3ccccn3)CC1C)C2=O.
What is the InChIKey of 7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is DEYHHRXMPFSNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-12-8-14(25-11-13-6-4-5-7-24-13)9-17(26)22(12)21(27)18-15(28-2)10-16(29-3)19(23)20(18)30-22/h4-7,9-10,12,25H,8,11H2,1-3H3.
What are the key properties of 7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 428.87 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163093254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).