(2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione

C26H23ClN4O6 — CID 137243631

IUPAC(2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione
SMILESCOc1ccc(C2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3ncnn32)cc1
InChIInChI=1S/C26H23ClN4O6/c1-12-9-15-18(21(31-25(30-15)28-11-29-31)13-5-7-14(34-2)8-6-13)23(32)26(12)24(33)19-16(35-3)10-17(36-4)20(27)22(19)37-26/h5-8,10-12,21H,9H2,1-4H3,(H,28,29,30)/t12-,21?,26+/m1/s1
InChIKeyOVWHASSEUIBLKN-ARWCLHOTSA-N
MW522.95 g/mol
LogP3.85
Rot. Bonds4

About (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione

(2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione (PubChem CID 137243631) has the molecular formula C26H23ClN4O6 and a molecular weight of 522.95 g/mol. Its IUPAC name is (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione.

Molecular Properties

Compound Name(2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione
PubChem CID137243631
Molecular FormulaC26H23ClN4O6
Molecular Weight522.95 g/mol
Exact Mass522.13
IUPAC Name(2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione
SMILESCOc1ccc(C2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3ncnn32)cc1
InChIInChI=1S/C26H23ClN4O6/c1-12-9-15-18(21(31-25(30-15)28-11-29-31)13-5-7-14(34-2)8-6-13)23(32)26(12)24(33)19-16(35-3)10-17(36-4)20(27)22(19)37-26/h5-8,10-12,21H,9H2,1-4H3,(H,28,29,30)/t12-,21?,26+/m1/s1
InChIKeyOVWHASSEUIBLKN-ARWCLHOTSA-N
XLogP3.85
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.95
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione?
The IUPAC name of (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione (CID 137243631) is (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione.
What is the SMILES notation for (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione?
The canonical SMILES for (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione is COc1ccc(C2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3ncnn32)cc1.
What is the InChIKey of (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione?
The InChIKey is OVWHASSEUIBLKN-ARWCLHOTSA-N. The full InChI is InChI=1S/C26H23ClN4O6/c1-12-9-15-18(21(31-25(30-15)28-11-29-31)13-5-7-14(34-2)8-6-13)23(32)26(12)24(33)19-16(35-3)10-17(36-4)20(27)22(19)37-26/h5-8,10-12,21H,9H2,1-4H3,(H,28,29,30)/t12-,21?,26+/m1/s1.
What are the key properties of (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione?
(2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione has a molecular weight of 522.95 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6'R)-7-chloro-4,6-dimethoxy-9'-(4-methoxyphenyl)-6'-methylspiro[1-benzofuran-2,7'-4,5,6,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline]-3,8'-dione is sourced from PubChem (CID 137243631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).