9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one

C27H28N2O7 — CID 165394191

IUPAC9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2c(OC)c3c(c(-c4ccc(N5CCC6(CC5)OCCO6)nc4)c2cc1OC)COC3=O
InChIInChI=1S/C27H28N2O7/c1-31-20-12-17-18(13-21(20)32-2)25(33-3)24-19(15-34-26(24)30)23(17)16-4-5-22(28-14-16)29-8-6-27(7-9-29)35-10-11-36-27/h4-5,12-14H,6-11,15H2,1-3H3
InChIKeyZHJLCWIPSKYHRS-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.94
Rot. Bonds5

About 9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one

9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394191) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is 9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394191
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2c(OC)c3c(c(-c4ccc(N5CCC6(CC5)OCCO6)nc4)c2cc1OC)COC3=O
InChIInChI=1S/C27H28N2O7/c1-31-20-12-17-18(13-21(20)32-2)25(33-3)24-19(15-34-26(24)30)23(17)16-4-5-22(28-14-16)29-8-6-27(7-9-29)35-10-11-36-27/h4-5,12-14H,6-11,15H2,1-3H3
InChIKeyZHJLCWIPSKYHRS-UHFFFAOYSA-N
XLogP3.94
TPSA88.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 165394191) is 9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one is COc1cc2c(OC)c3c(c(-c4ccc(N5CCC6(CC5)OCCO6)nc4)c2cc1OC)COC3=O.
What is the InChIKey of 9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is ZHJLCWIPSKYHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-31-20-12-17-18(13-21(20)32-2)25(33-3)24-19(15-34-26(24)30)23(17)16-4-5-22(28-14-16)29-8-6-27(7-9-29)35-10-11-36-27/h4-5,12-14H,6-11,15H2,1-3H3.
What are the key properties of 9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one?
9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 492.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).