(2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

C30H25Cl2N3O9 — CID 125428958

IUPAC(2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc(Cl)c3c(c1)OCO3)C2=O
InChIInChI=1S/C30H25Cl2N3O9/c1-11-6-14-19(25(36)30(11)26(37)20-15(40-4)9-16(41-5)22(32)24(20)44-30)18(12-7-13(31)23-17(8-12)42-10-43-23)21-27(33-14)34(2)29(39)35(3)28(21)38/h7-9,11,18,33H,6,10H2,1-5H3/t11-,18-,30+/m1/s1
InChIKeyGFWCVFQQJKRNMD-RVTQWTDJSA-N
MW642.45 g/mol
LogP3.57
Rot. Bonds3

About (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

(2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (PubChem CID 125428958) has the molecular formula C30H25Cl2N3O9 and a molecular weight of 642.45 g/mol. Its IUPAC name is (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.

Molecular Properties

Compound Name(2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
PubChem CID125428958
Molecular FormulaC30H25Cl2N3O9
Molecular Weight642.45 g/mol
Exact Mass641.10
IUPAC Name(2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc(Cl)c3c(c1)OCO3)C2=O
InChIInChI=1S/C30H25Cl2N3O9/c1-11-6-14-19(25(36)30(11)26(37)20-15(40-4)9-16(41-5)22(32)24(20)44-30)18(12-7-13(31)23-17(8-12)42-10-43-23)21-27(33-14)34(2)29(39)35(3)28(21)38/h7-9,11,18,33H,6,10H2,1-5H3/t11-,18-,30+/m1/s1
InChIKeyGFWCVFQQJKRNMD-RVTQWTDJSA-N
XLogP3.57
TPSA136.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone with MolForge

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Related Compounds

(2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 125427743
(2S,5'S,8'R)-7-chloro-5'-(3-hydroxy-4-methoxyphenyl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 125429848
(2S,8'R)-7-chloro-5'-[4-[hydroxy(oxido)amino]phenyl]-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 163171843
(2S,8'R)-7-chloro-5'-(4-chloro-3-nitrophenyl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 127253850
(2S,5'S,8'R)-7-chloro-5'-(2,3-dimethoxyphenyl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 125428362
(2S,8'R)-7-chloro-4,6-dimethoxy-1',3',8'-trimethyl-5'-(3-pyrimidin-2-yloxyphenyl)spiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 127253987
(2S,8'R)-7-chloro-4,6-dimethoxy-5'-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 127252903
(2S,8'R)-5'-[5-(4-acetylphenyl)furan-2-yl]-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 127252822
7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163037971
7-chloro-4'-(3,4-dimethoxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163053814
(2S,4'R,7'R)-7-chloro-4'-(3,4-dimethoxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428063
(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125427870

Frequently Asked Questions

What is the IUPAC name of (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
The IUPAC name of (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (CID 125428958) is (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.
What is the SMILES notation for (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
The canonical SMILES for (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc(Cl)c3c(c1)OCO3)C2=O.
What is the InChIKey of (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
The InChIKey is GFWCVFQQJKRNMD-RVTQWTDJSA-N. The full InChI is InChI=1S/C30H25Cl2N3O9/c1-11-6-14-19(25(36)30(11)26(37)20-15(40-4)9-16(41-5)22(32)24(20)44-30)18(12-7-13(31)23-17(8-12)42-10-43-23)21-27(33-14)34(2)29(39)35(3)28(21)38/h7-9,11,18,33H,6,10H2,1-5H3/t11-,18-,30+/m1/s1.
What are the key properties of (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
(2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone has a molecular weight of 642.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R,8'R)-7-chloro-5'-(7-chloro-1,3-benzodioxol-5-yl)-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is sourced from PubChem (CID 125428958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).