(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

C24H21ClN4O5 — CID 125429837

IUPAC(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(-c4ncn[nH]4)c3)C[C@H]1C)C2=O
InChIInChI=1S/C24H21ClN4O5/c1-12-7-15(28-14-6-4-5-13(8-14)23-26-11-27-29-23)9-18(30)24(12)22(31)19-16(32-2)10-17(33-3)20(25)21(19)34-24/h4-6,8-12,28H,7H2,1-3H3,(H,26,27,29)/t12-,24+/m1/s1
InChIKeyOPOXINYGOQRBNC-YYUOZPCZSA-N
MW480.91 g/mol
LogP4.06
Rot. Bonds5

About (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

(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 (PubChem CID 125429837) has the molecular formula C24H21ClN4O5 and a molecular weight of 480.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125429837
Molecular FormulaC24H21ClN4O5
Molecular Weight480.91 g/mol
Exact Mass480.12
IUPAC Name(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(-c4ncn[nH]4)c3)C[C@H]1C)C2=O
InChIInChI=1S/C24H21ClN4O5/c1-12-7-15(28-14-6-4-5-13(8-14)23-26-11-27-29-23)9-18(30)24(12)22(31)19-16(32-2)10-17(33-3)20(25)21(19)34-24/h4-6,8-12,28H,7H2,1-3H3,(H,26,27,29)/t12-,24+/m1/s1
InChIKeyOPOXINYGOQRBNC-YYUOZPCZSA-N
XLogP4.06
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3'-(1H-indol-6-ylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163021298
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)-3'-(3-acetyl-4-hydroxyanilino)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 125429632
2-chloro-4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzamide
CID 163036289
7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093254
7-chloro-3'-[2-(difluoromethoxy)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 162879916
5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-fluoro-N-hydroxybenzeneamine oxide
CID 163125030
5-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-2-(dimethylamino)benzoic acid
CID 125429961
(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
5-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-N,N-dimethyl-2-(methylamino)benzamide
CID 163093195
7-chloro-3'-(2-hydroxypropylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093153
7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092845

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(-c4ncn[nH]4)c3)C[C@H]1C)C2=O.
What is the InChIKey of (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?
The InChIKey is OPOXINYGOQRBNC-YYUOZPCZSA-N. The full InChI is InChI=1S/C24H21ClN4O5/c1-12-7-15(28-14-6-4-5-13(8-14)23-26-11-27-29-23)9-18(30)24(12)22(31)19-16(32-2)10-17(33-3)20(25)21(19)34-24/h4-6,8-12,28H,7H2,1-3H3,(H,26,27,29)/t12-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.91 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125429837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).