7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C26H26Cl2N2O6 — CID 162963317

IUPAC7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(N3CCC(Oc4cccc(Cl)n4)CC3)CC1C)C2=O
InChIInChI=1S/C26H26Cl2N2O6/c1-14-11-15(30-9-7-16(8-10-30)35-21-6-4-5-20(27)29-21)12-19(31)26(14)25(32)22-17(33-2)13-18(34-3)23(28)24(22)36-26/h4-6,12-14,16H,7-11H2,1-3H3
InChIKeyZXIMPZYMXOLKRX-UHFFFAOYSA-N
MW533.41 g/mol
LogP4.76
Rot. Bonds5

About 7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 162963317) has the molecular formula C26H26Cl2N2O6 and a molecular weight of 533.41 g/mol. Its IUPAC name is 7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
PubChem CID162963317
Molecular FormulaC26H26Cl2N2O6
Molecular Weight533.41 g/mol
Exact Mass532.12
IUPAC Name7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(N3CCC(Oc4cccc(Cl)n4)CC3)CC1C)C2=O
InChIInChI=1S/C26H26Cl2N2O6/c1-14-11-15(30-9-7-16(8-10-30)35-21-6-4-5-20(27)29-21)12-19(31)26(14)25(32)22-17(33-2)13-18(34-3)23(28)24(22)36-26/h4-6,12-14,16H,7-11H2,1-3H3
InChIKeyZXIMPZYMXOLKRX-UHFFFAOYSA-N
XLogP4.76
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 162963317) is 7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(N3CCC(Oc4cccc(Cl)n4)CC3)CC1C)C2=O.
What is the InChIKey of 7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is ZXIMPZYMXOLKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O6/c1-14-11-15(30-9-7-16(8-10-30)35-21-6-4-5-20(27)29-21)12-19(31)26(14)25(32)22-17(33-2)13-18(34-3)23(28)24(22)36-26/h4-6,12-14,16H,7-11H2,1-3H3.
What are the key properties of 7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?
7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 533.41 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3'-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 162963317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).