(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C25H22ClN3O6 — CID 127253535

IUPAC(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4ncn(C)c(=O)c4c3)C[C@H]1C)C2=O
InChIInChI=1S/C25H22ClN3O6/c1-12-7-14(28-13-5-6-16-15(8-13)24(32)29(2)11-27-16)9-19(30)25(12)23(31)20-17(33-3)10-18(34-4)21(26)22(20)35-25/h5-6,8-12,28H,7H2,1-4H3/t12-,25+/m1/s1
InChIKeyDYDVLRPMOZTJOT-YDBLSZJJSA-N
MW495.92 g/mol
LogP3.52
Rot. Bonds4

About (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 127253535) has the molecular formula C25H22ClN3O6 and a molecular weight of 495.92 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID127253535
Molecular FormulaC25H22ClN3O6
Molecular Weight495.92 g/mol
Exact Mass495.12
IUPAC Name(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4ncn(C)c(=O)c4c3)C[C@H]1C)C2=O
InChIInChI=1S/C25H22ClN3O6/c1-12-7-14(28-13-5-6-16-15(8-13)24(32)29(2)11-27-16)9-19(30)25(12)23(31)20-17(33-3)10-18(34-4)21(26)22(20)35-25/h5-6,8-12,28H,7H2,1-4H3/t12-,25+/m1/s1
InChIKeyDYDVLRPMOZTJOT-YDBLSZJJSA-N
XLogP3.52
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 127253535) is (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4ncn(C)c(=O)c4c3)C[C@H]1C)C2=O.
What is the InChIKey of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is DYDVLRPMOZTJOT-YDBLSZJJSA-N. The full InChI is InChI=1S/C25H22ClN3O6/c1-12-7-14(28-13-5-6-16-15(8-13)24(32)29(2)11-27-16)9-19(30)25(12)23(31)20-17(33-3)10-18(34-4)21(26)22(20)35-25/h5-6,8-12,28H,7H2,1-4H3/t12-,25+/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 495.92 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(3-methyl-4-oxoquinazolin-6-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 127253535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).