3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid

C32H24Cl2N4O9 — CID 162952924

IUPAC3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C3=C(CC1C)Nc1nc(N)[nH]c(=O)c1C3c1ccc(-c3cc(C(=O)O)ccc3Cl)o1)C2=O
InChIInChI=1S/C32H24Cl2N4O9/c1-11-8-15-20(26(39)32(11)27(40)22-18(44-2)10-19(45-3)24(34)25(22)47-32)21(23-28(36-15)37-31(35)38-29(23)41)17-7-6-16(46-17)13-9-12(30(42)43)4-5-14(13)33/h4-7,9-11,21H,8H2,1-3H3,(H,42,43)(H4,35,36,37,38,41)
InChIKeyZBULTJKDIADVLV-UHFFFAOYSA-N
MW679.47 g/mol
LogP5.07
Rot. Bonds5

About 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid

3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid (PubChem CID 162952924) has the molecular formula C32H24Cl2N4O9 and a molecular weight of 679.47 g/mol. Its IUPAC name is 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid
PubChem CID162952924
Molecular FormulaC32H24Cl2N4O9
Molecular Weight679.47 g/mol
Exact Mass678.09
IUPAC Name3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C3=C(CC1C)Nc1nc(N)[nH]c(=O)c1C3c1ccc(-c3cc(C(=O)O)ccc3Cl)o1)C2=O
InChIInChI=1S/C32H24Cl2N4O9/c1-11-8-15-20(26(39)32(11)27(40)22-18(44-2)10-19(45-3)24(34)25(22)47-32)21(23-28(36-15)37-31(35)38-29(23)41)17-7-6-16(46-17)13-9-12(30(42)43)4-5-14(13)33/h4-7,9-11,21H,8H2,1-3H3,(H,42,43)(H4,35,36,37,38,41)
InChIKeyZBULTJKDIADVLV-UHFFFAOYSA-N
XLogP5.07
TPSA196.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.47
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid?
The IUPAC name of 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid (CID 162952924) is 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C3=C(CC1C)Nc1nc(N)[nH]c(=O)c1C3c1ccc(-c3cc(C(=O)O)ccc3Cl)o1)C2=O.
What is the InChIKey of 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid?
The InChIKey is ZBULTJKDIADVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N4O9/c1-11-8-15-20(26(39)32(11)27(40)22-18(44-2)10-19(45-3)24(34)25(22)47-32)21(23-28(36-15)37-31(35)38-29(23)41)17-7-6-16(46-17)13-9-12(30(42)43)4-5-14(13)33/h4-7,9-11,21H,8H2,1-3H3,(H,42,43)(H4,35,36,37,38,41).
What are the key properties of 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid?
3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid has a molecular weight of 679.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-3,4',6'-trioxospiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-5'-yl)furan-2-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 162952924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).