6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one

C26H27N3O2 — CID 155195038

IUPAC6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2ccc(Cc3ccc(CN4CCC5(CCCO5)CC4)nc3)c3cccc1c23
InChIInChI=1S/C26H27N3O2/c30-25-22-4-1-3-21-19(6-8-23(28-25)24(21)22)15-18-5-7-20(27-16-18)17-29-12-10-26(11-13-29)9-2-14-31-26/h1,3-8,16H,2,9-15,17H2,(H,28,30)
InChIKeyMKHNZTKQUWBPFM-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.54
Rot. Bonds4

About 6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one

6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 155195038) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID155195038
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2ccc(Cc3ccc(CN4CCC5(CCCO5)CC4)nc3)c3cccc1c23
InChIInChI=1S/C26H27N3O2/c30-25-22-4-1-3-21-19(6-8-23(28-25)24(21)22)15-18-5-7-20(27-16-18)17-29-12-10-26(11-13-29)9-2-14-31-26/h1,3-8,16H,2,9-15,17H2,(H,28,30)
InChIKeyMKHNZTKQUWBPFM-UHFFFAOYSA-N
XLogP4.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one (CID 155195038) is 6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one is O=C1Nc2ccc(Cc3ccc(CN4CCC5(CCCO5)CC4)nc3)c3cccc1c23.
What is the InChIKey of 6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one?
The InChIKey is MKHNZTKQUWBPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c30-25-22-4-1-3-21-19(6-8-23(28-25)24(21)22)15-18-5-7-20(27-16-18)17-29-12-10-26(11-13-29)9-2-14-31-26/h1,3-8,16H,2,9-15,17H2,(H,28,30).
What are the key properties of 6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one?
6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 413.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-pyridinyl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 155195038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).