(2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione

C27H23ClN4O6 — CID 135640805

About (2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione

(2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione (PubChem CID 135640805) has the molecular formula C27H23ClN4O6 and a molecular weight of 534.96 g/mol. Its IUPAC name is (2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione.

Molecular Properties

• Compound Name: (2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione
• PubChem CID: 135640805
• Molecular Formula: C27H23ClN4O6
• Molecular Weight: 534.96 g/mol
• Exact Mass: 534.13
• IUPAC Name: (2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)[nH]c(=O)c1C3c1ccccc1)C2=O
• InChI: InChI=1S/C27H23ClN4O6/c1-11-9-13-17(16(12-7-5-4-6-8-12)19-24(30-13)31-26(29)32-25(19)35)22(33)27(11)23(34)18-14(36-2)10-15(37-3)20(28)21(18)38-27/h4-8,10-11,16H,9H2,1-3H3,(H4,29,30,31,32,35)/t11-,16?,27+/m1/s1
• InChIKey: JUPJGAYFTCPYGN-ATIPVWRBSA-N
• XLogP: 3.46
• TPSA: 145.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.96
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione?

The IUPAC name of (2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione (CID 135640805) is (2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione.

What is the SMILES notation for (2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione?

The canonical SMILES for (2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)[nH]c(=O)c1C3c1ccccc1)C2=O.

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

The InChIKey is JUPJGAYFTCPYGN-ATIPVWRBSA-N. The full InChI is InChI=1S/C27H23ClN4O6/c1-11-9-13-17(16(12-7-5-4-6-8-12)19-24(30-13)31-26(29)32-25(19)35)22(33)27(11)23(34)18-14(36-2)10-15(37-3)20(28)21(18)38-27/h4-8,10-11,16H,9H2,1-3H3,(H4,29,30,31,32,35)/t11-,16?,27+/m1/s1.

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

(2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione has a molecular weight of 534.96 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione is sourced from PubChem (CID 135640805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).