2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide

C28H25ClN2O6 — CID 118254198

IUPAC2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(NCC(=O)Nc2cccc3ccccc23)=CC(=O)C[C@H]1C
InChIInChI=1S/C28H25ClN2O6/c1-15-11-17(32)12-22(30-14-23(33)31-19-10-6-8-16-7-4-5-9-18(16)19)28(15)27(34)24-20(35-2)13-21(36-3)25(29)26(24)37-28/h4-10,12-13,15,30H,11,14H2,1-3H3,(H,31,33)/t15-,28+/m1/s1
InChIKeyGWXFFSNMUJYTDY-JMGYQRAPSA-N
MW520.97 g/mol
LogP4.55
Rot. Bonds6

About 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide

2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide (PubChem CID 118254198) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide
PubChem CID118254198
Molecular FormulaC28H25ClN2O6
Molecular Weight520.97 g/mol
Exact Mass520.14
IUPAC Name2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(NCC(=O)Nc2cccc3ccccc23)=CC(=O)C[C@H]1C
InChIInChI=1S/C28H25ClN2O6/c1-15-11-17(32)12-22(30-14-23(33)31-19-10-6-8-16-7-4-5-9-18(16)19)28(15)27(34)24-20(35-2)13-21(36-3)25(29)26(24)37-28/h4-10,12-13,15,30H,11,14H2,1-3H3,(H,31,33)/t15-,28+/m1/s1
InChIKeyGWXFFSNMUJYTDY-JMGYQRAPSA-N
XLogP4.55
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.97
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide with MolForge

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Related Compounds

(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 91564943
7-chloro-4,6-dimethoxy-5'-methyl-3'-pyrrolidin-1-ylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 633724
7-chloro-3'-[2-(difluoromethoxy)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 162879916
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 25171427
(2S,5'R)-7-chloro-3'-[2,3-dichloro-4-(2-hydroxyethylsulfanyl)anilino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253596
7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-2-ylmethylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163093254
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 90034899
(2S,5'R)-7-chloro-3'-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253251
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(pyridin-3-ylmethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 56950706
(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223
propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
CID 118254089

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide (CID 118254198) is 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(NCC(=O)Nc2cccc3ccccc23)=CC(=O)C[C@H]1C.
What is the InChIKey of 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide?
The InChIKey is GWXFFSNMUJYTDY-JMGYQRAPSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c1-15-11-17(32)12-22(30-14-23(33)31-19-10-6-8-16-7-4-5-9-18(16)19)28(15)27(34)24-20(35-2)13-21(36-3)25(29)26(24)37-28/h4-10,12-13,15,30H,11,14H2,1-3H3,(H,31,33)/t15-,28+/m1/s1.
What are the key properties of 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide?
2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide has a molecular weight of 520.97 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-1'-yl]amino]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 118254198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).