7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

C27H21ClN4O7 — CID 163093469

IUPAC7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)c3cc4c(=O)[nH]c(=O)n(Cc5ccccn5)c4nc3CC1C)C2=O
InChIInChI=1S/C27H21ClN4O7/c1-12-8-16-14(9-15-24(30-16)32(26(36)31-25(15)35)11-13-6-4-5-7-29-13)22(33)27(12)23(34)19-17(37-2)10-18(38-3)20(28)21(19)39-27/h4-7,9-10,12H,8,11H2,1-3H3,(H,31,35,36)
InChIKeyOKMCNJKMAZQSJA-UHFFFAOYSA-N
MW548.94 g/mol
LogP2.59
Rot. Bonds4

About 7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone

7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (PubChem CID 163093469) has the molecular formula C27H21ClN4O7 and a molecular weight of 548.94 g/mol. Its IUPAC name is 7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.

Molecular Properties

Compound Name7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
PubChem CID163093469
Molecular FormulaC27H21ClN4O7
Molecular Weight548.94 g/mol
Exact Mass548.11
IUPAC Name7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)c3cc4c(=O)[nH]c(=O)n(Cc5ccccn5)c4nc3CC1C)C2=O
InChIInChI=1S/C27H21ClN4O7/c1-12-8-16-14(9-15-24(30-16)32(26(36)31-25(15)35)11-13-6-4-5-7-29-13)22(33)27(12)23(34)19-17(37-2)10-18(38-3)20(28)21(19)39-27/h4-7,9-10,12H,8,11H2,1-3H3,(H,31,35,36)
InChIKeyOKMCNJKMAZQSJA-UHFFFAOYSA-N
XLogP2.59
TPSA142.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.94
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
The IUPAC name of 7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone (CID 163093469) is 7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone.
What is the SMILES notation for 7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
The canonical SMILES for 7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is COc1cc(OC)c2c(c1Cl)OC1(C(=O)c3cc4c(=O)[nH]c(=O)n(Cc5ccccn5)c4nc3CC1C)C2=O.
What is the InChIKey of 7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
The InChIKey is OKMCNJKMAZQSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O7/c1-12-8-16-14(9-15-24(30-16)32(26(36)31-25(15)35)11-13-6-4-5-7-29-13)22(33)27(12)23(34)19-17(37-2)10-18(38-3)20(28)21(19)39-27/h4-7,9-10,12H,8,11H2,1-3H3,(H,31,35,36).
What are the key properties of 7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone?
7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone has a molecular weight of 548.94 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,6-dimethoxy-8'-methyl-1'-(pyridin-2-ylmethyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone is sourced from PubChem (CID 163093469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).