7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

C27H22ClN3O7 — CID 163053781

About 7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (PubChem CID 163053781) has the molecular formula C27H22ClN3O7 and a molecular weight of 535.94 g/mol. Its IUPAC name is 7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.

Molecular Properties

• Compound Name: 7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• PubChem CID: 163053781
• Molecular Formula: C27H22ClN3O7
• Molecular Weight: 535.94 g/mol
• Exact Mass: 535.11
• IUPAC Name: 7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C(=O)C3=C(CC1C)Nc1[nH]c(=O)[nH]c(=O)c1C3c1ccccc1)C2=O
• InChI: InChI=1S/C27H22ClN3O7/c1-11-9-13-17(16(12-7-5-4-6-8-12)19-24(29-13)30-26(35)31-25(19)34)22(32)27(11)23(33)18-14(36-2)10-15(37-3)20(28)21(18)38-27/h4-8,10-11,16H,9H2,1-3H3,(H3,29,30,31,34,35)
• InChIKey: NAFOWZXTXVFKNW-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 139.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.94
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[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-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (CID 163053781) is 7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[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-4,6-dimethoxy-8'-methyl-5'-phenylspiro[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-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C3=C(CC1C)Nc1[nH]c(=O)[nH]c(=O)c1C3c1ccccc1)C2=O.

What is the InChIKey of 7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

The InChIKey is NAFOWZXTXVFKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O7/c1-11-9-13-17(16(12-7-5-4-6-8-12)19-24(29-13)30-26(35)31-25(19)34)22(32)27(11)23(33)18-14(36-2)10-15(37-3)20(28)21(18)38-27/h4-8,10-11,16H,9H2,1-3H3,(H3,29,30,31,34,35).

What are the key properties of 7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?

7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[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 535.94 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[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 163053781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).