(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

C35H30ClN3O9 — CID 127252822

IUPAC(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)C3c1ccc(-c3ccc(C(C)=O)cc3)o1)C2=O
InChIInChI=1S/C35H30ClN3O9/c1-15-13-19-24(30(41)35(15)31(42)26-22(45-5)14-23(46-6)28(36)29(26)48-35)25(27-32(37-19)38(3)34(44)39(4)33(27)43)21-12-11-20(47-21)18-9-7-17(8-10-18)16(2)40/h7-12,14-15,25,37H,13H2,1-6H3/t15-,25?,35+/m1/s1
InChIKeyHADRQEOWJIPADM-AZCPRBICSA-N
MW672.09 g/mol
LogP4.65
Rot. Bonds5

About (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

(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 (PubChem CID 127252822) has the molecular formula C35H30ClN3O9 and a molecular weight of 672.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127252822
Molecular FormulaC35H30ClN3O9
Molecular Weight672.09 g/mol
Exact Mass671.17
IUPAC Name(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)C3c1ccc(-c3ccc(C(C)=O)cc3)o1)C2=O
InChIInChI=1S/C35H30ClN3O9/c1-15-13-19-24(30(41)35(15)31(42)26-22(45-5)14-23(46-6)28(36)29(26)48-35)25(27-32(37-19)38(3)34(44)39(4)33(27)43)21-12-11-20(47-21)18-9-7-17(8-10-18)16(2)40/h7-12,14-15,25,37H,13H2,1-6H3/t15-,25?,35+/m1/s1
InChIKeyHADRQEOWJIPADM-AZCPRBICSA-N
XLogP4.65
TPSA148.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.09
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)C3c1ccc(-c3ccc(C(C)=O)cc3)o1)C2=O.
What is the InChIKey of (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?
The InChIKey is HADRQEOWJIPADM-AZCPRBICSA-N. The full InChI is InChI=1S/C35H30ClN3O9/c1-15-13-19-24(30(41)35(15)31(42)26-22(45-5)14-23(46-6)28(36)29(26)48-35)25(27-32(37-19)38(3)34(44)39(4)33(27)43)21-12-11-20(47-21)18-9-7-17(8-10-18)16(2)40/h7-12,14-15,25,37H,13H2,1-6H3/t15-,25?,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 672.09 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127252822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).