[3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone

C28H28N2O2 — CID 67961644

IUPAC[3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone
SMILESCC1=C(C(=O)c2cccc3ccccc23)c2cccc3c2C1N(CN1CCCCC1)CO3
InChIInChI=1S/C28H28N2O2/c1-19-25(28(31)22-12-7-10-20-9-3-4-11-21(20)22)23-13-8-14-24-26(23)27(19)30(18-32-24)17-29-15-5-2-6-16-29/h3-4,7-14,27H,2,5-6,15-18H2,1H3
InChIKeyDRENRKJPUHNQDP-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.65
Rot. Bonds4

About [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone

[3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone (PubChem CID 67961644) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone
PubChem CID67961644
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name[3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone
SMILESCC1=C(C(=O)c2cccc3ccccc23)c2cccc3c2C1N(CN1CCCCC1)CO3
InChIInChI=1S/C28H28N2O2/c1-19-25(28(31)22-12-7-10-20-9-3-4-11-21(20)22)23-13-8-14-24-26(23)27(19)30(18-32-24)17-29-15-5-2-6-16-29/h3-4,7-14,27H,2,5-6,15-18H2,1H3
InChIKeyDRENRKJPUHNQDP-UHFFFAOYSA-N
XLogP5.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone (CID 67961644) is [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone is CC1=C(C(=O)c2cccc3ccccc23)c2cccc3c2C1N(CN1CCCCC1)CO3.
What is the InChIKey of [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is DRENRKJPUHNQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-19-25(28(31)22-12-7-10-20-9-3-4-11-21(20)22)23-13-8-14-24-26(23)27(19)30(18-32-24)17-29-15-5-2-6-16-29/h3-4,7-14,27H,2,5-6,15-18H2,1H3.
What are the key properties of [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone?
[3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 424.54 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(piperidin-1-ylmethyl)-7-oxa-5-azatricyclo[6.3.1.04,12]dodeca-1(12),2,8,10-tetraen-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 67961644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).