4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one

C18H24N2O — CID 155027116

IUPAC4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N1Cc3c(N)cccc3C1=O)C2
InChIInChI=1S/C18H24N2O/c1-17(2)11-7-8-18(17,3)15(9-11)20-10-13-12(16(20)21)5-4-6-14(13)19/h4-6,11,15H,7-10,19H2,1-3H3/t11-,15+,18+/m1/s1
InChIKeyPEILDIYCHBQERK-PSZVPEGOSA-N
MW284.40 g/mol
LogP3.44
Rot. Bonds1

About 4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one

4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one (PubChem CID 155027116) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
PubChem CID155027116
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N1Cc3c(N)cccc3C1=O)C2
InChIInChI=1S/C18H24N2O/c1-17(2)11-7-8-18(17,3)15(9-11)20-10-13-12(16(20)21)5-4-6-14(13)19/h4-6,11,15H,7-10,19H2,1-3H3/t11-,15+,18+/m1/s1
InChIKeyPEILDIYCHBQERK-PSZVPEGOSA-N
XLogP3.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one (CID 155027116) is 4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N1Cc3c(N)cccc3C1=O)C2.
What is the InChIKey of 4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
The InChIKey is PEILDIYCHBQERK-PSZVPEGOSA-N. The full InChI is InChI=1S/C18H24N2O/c1-17(2)11-7-8-18(17,3)15(9-11)20-10-13-12(16(20)21)5-4-6-14(13)19/h4-6,11,15H,7-10,19H2,1-3H3/t11-,15+,18+/m1/s1.
What are the key properties of 4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one?
4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one has a molecular weight of 284.40 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one is sourced from PubChem (CID 155027116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).