(2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C30H30ClN3O9 — CID 135640623

IUPAC(2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc2nc(C)n(CC/N=C/C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=O)c(=O)c2cc1OC
InChIInChI=1S/C30H30ClN3O9/c1-14-9-19(35)17(27(36)30(14)28(37)24-22(41-5)12-23(42-6)25(31)26(24)43-30)13-32-7-8-34-15(2)33-18-11-21(40-4)20(39-3)10-16(18)29(34)38/h10-14,36H,7-9H2,1-6H3/b32-13+/t14-,30+/m1/s1
InChIKeyGDWITWAMNNEPIF-QKBJGBDXSA-N
MW612.04 g/mol
LogP3.90
Rot. Bonds8

About (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 135640623) has the molecular formula C30H30ClN3O9 and a molecular weight of 612.04 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID135640623
Molecular FormulaC30H30ClN3O9
Molecular Weight612.04 g/mol
Exact Mass611.17
IUPAC Name(2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc2nc(C)n(CC/N=C/C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=O)c(=O)c2cc1OC
InChIInChI=1S/C30H30ClN3O9/c1-14-9-19(35)17(27(36)30(14)28(37)24-22(41-5)12-23(42-6)25(31)26(24)43-30)13-32-7-8-34-15(2)33-18-11-21(40-4)20(39-3)10-16(18)29(34)38/h10-14,36H,7-9H2,1-6H3/b32-13+/t14-,30+/m1/s1
InChIKeyGDWITWAMNNEPIF-QKBJGBDXSA-N
XLogP3.90
TPSA147.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.04
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione with MolForge

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Related Compounds

(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640228
7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 163093878
4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide
CID 163082948
(2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640830
7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 163094021
methyl (3R)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-4-methylpentanoate
CID 125428416
(2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione
CID 125430592
methyl (3R)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(2,4-dimethoxyphenyl)propanoate
CID 125429420
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione
CID 144564119
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(3-chloro-4-hydroxyphenyl)propanoate
CID 125429127
(2S,3'E,5'R)-7-chloro-3'-(dimethylhydrazinylidene)-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 25171848

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 135640623) is (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc2nc(C)n(CC/N=C/C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=O)c(=O)c2cc1OC.
What is the InChIKey of (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is GDWITWAMNNEPIF-QKBJGBDXSA-N. The full InChI is InChI=1S/C30H30ClN3O9/c1-14-9-19(35)17(27(36)30(14)28(37)24-22(41-5)12-23(42-6)25(31)26(24)43-30)13-32-7-8-34-15(2)33-18-11-21(40-4)20(39-3)10-16(18)29(34)38/h10-14,36H,7-9H2,1-6H3/b32-13+/t14-,30+/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 612.04 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 135640623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).