(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

C31H30ClN3O9 — CID 125428362

IUPAC(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
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]3c1cccc(OC)c1OC)C2=O
InChIInChI=1S/C31H30ClN3O9/c1-13-11-15-20(26(36)31(13)27(37)21-17(41-5)12-18(42-6)23(32)25(21)44-31)19(14-9-8-10-16(40-4)24(14)43-7)22-28(33-15)34(2)30(39)35(3)29(22)38/h8-10,12-13,19,33H,11H2,1-7H3/t13-,19+,31+/m1/s1
InChIKeyIATHJQOOEVYOKX-PPPMQJFDSA-N
MW624.05 g/mol
LogP3.21
Rot. Bonds5

About (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

(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 (PubChem CID 125428362) has the molecular formula C31H30ClN3O9 and a molecular weight of 624.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125428362
Molecular FormulaC31H30ClN3O9
Molecular Weight624.05 g/mol
Exact Mass623.17
IUPAC Name(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
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]3c1cccc(OC)c1OC)C2=O
InChIInChI=1S/C31H30ClN3O9/c1-13-11-15-20(26(36)31(13)27(37)21-17(41-5)12-18(42-6)23(32)25(21)44-31)19(14-9-8-10-16(40-4)24(14)43-7)22-28(33-15)34(2)30(39)35(3)29(22)38/h8-10,12-13,19,33H,11H2,1-7H3/t13-,19+,31+/m1/s1
InChIKeyIATHJQOOEVYOKX-PPPMQJFDSA-N
XLogP3.21
TPSA136.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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]3c1cccc(OC)c1OC)C2=O.
What is the InChIKey of (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?
The InChIKey is IATHJQOOEVYOKX-PPPMQJFDSA-N. The full InChI is InChI=1S/C31H30ClN3O9/c1-13-11-15-20(26(36)31(13)27(37)21-17(41-5)12-18(42-6)23(32)25(21)44-31)19(14-9-8-10-16(40-4)24(14)43-7)22-28(33-15)34(2)30(39)35(3)29(22)38/h8-10,12-13,19,33H,11H2,1-7H3/t13-,19+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.05 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125428362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).