7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

C38H34ClN3O10 — CID 163093542

IUPAC7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
SMILESCOc1ccc(C2C3=C(CC(C)C4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1OCCc1ccc2c(c1)CCO2
InChIInChI=1S/C38H34ClN3O10/c1-17-13-21-28(33(43)38(17)34(44)29-25(48-3)16-26(49-4)31(39)32(29)52-38)27(30-35(40-21)41-37(46)42-36(30)45)20-6-8-23(47-2)24(15-20)51-11-9-18-5-7-22-19(14-18)10-12-50-22/h5-8,14-17,27H,9-13H2,1-4H3,(H3,40,41,42,45,46)
InChIKeyCCQTZIPWHYDOLI-UHFFFAOYSA-N
MW728.15 g/mol
LogP4.73
Rot. Bonds8

About 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (PubChem CID 163093542) has the molecular formula C38H34ClN3O10 and a molecular weight of 728.15 g/mol. Its IUPAC name is 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.

Molecular Properties

Compound Name7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
PubChem CID163093542
Molecular FormulaC38H34ClN3O10
Molecular Weight728.15 g/mol
Exact Mass727.19
IUPAC Name7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
SMILESCOc1ccc(C2C3=C(CC(C)C4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1OCCc1ccc2c(c1)CCO2
InChIInChI=1S/C38H34ClN3O10/c1-17-13-21-28(33(43)38(17)34(44)29-25(48-3)16-26(49-4)31(39)32(29)52-38)27(30-35(40-21)41-37(46)42-36(30)45)20-6-8-23(47-2)24(15-20)51-11-9-18-5-7-22-19(14-18)10-12-50-22/h5-8,14-17,27H,9-13H2,1-4H3,(H3,40,41,42,45,46)
InChIKeyCCQTZIPWHYDOLI-UHFFFAOYSA-N
XLogP4.73
TPSA167.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.15
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
The IUPAC name of 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (CID 163093542) is 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.
What is the SMILES notation for 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
The canonical SMILES for 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is COc1ccc(C2C3=C(CC(C)C4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1OCCc1ccc2c(c1)CCO2.
What is the InChIKey of 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
The InChIKey is CCQTZIPWHYDOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClN3O10/c1-17-13-21-28(33(43)38(17)34(44)29-25(48-3)16-26(49-4)31(39)32(29)52-38)27(30-35(40-21)41-37(46)42-36(30)45)20-6-8-23(47-2)24(15-20)51-11-9-18-5-7-22-19(14-18)10-12-50-22/h5-8,14-17,27H,9-13H2,1-4H3,(H3,40,41,42,45,46).
What are the key properties of 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone has a molecular weight of 728.15 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5'-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-4,6-dimethoxy-8'-methylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is sourced from PubChem (CID 163093542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).