5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one

C25H23N3O2 — CID 175643687

IUPAC5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3cccc4c(C(=O)N5CC6CC(C5)N6)cccc34)ccc2C1=O
InChIInChI=1S/C25H23N3O2/c1-27-12-16-10-15(8-9-20(16)24(27)29)19-4-2-6-22-21(19)5-3-7-23(22)25(30)28-13-17-11-18(14-28)26-17/h2-10,17-18,26H,11-14H2,1H3
InChIKeySSTUMAIDPDIMKV-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.28
Rot. Bonds2

About 5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one

5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 175643687) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one
PubChem CID175643687
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3cccc4c(C(=O)N5CC6CC(C5)N6)cccc34)ccc2C1=O
InChIInChI=1S/C25H23N3O2/c1-27-12-16-10-15(8-9-20(16)24(27)29)19-4-2-6-22-21(19)5-3-7-23(22)25(30)28-13-17-11-18(14-28)26-17/h2-10,17-18,26H,11-14H2,1H3
InChIKeySSTUMAIDPDIMKV-UHFFFAOYSA-N
XLogP3.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one (CID 175643687) is 5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one is CN1Cc2cc(-c3cccc4c(C(=O)N5CC6CC(C5)N6)cccc34)ccc2C1=O.
What is the InChIKey of 5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is SSTUMAIDPDIMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-27-12-16-10-15(8-9-20(16)24(27)29)19-4-2-6-22-21(19)5-3-7-23(22)25(30)28-13-17-11-18(14-28)26-17/h2-10,17-18,26H,11-14H2,1H3.
What are the key properties of 5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one?
5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 397.48 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)naphthalen-1-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 175643687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).