(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone

C17H22N2O — CID 114523030

IUPAC(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone
SMILESNc1cccc2c1CN(C(=O)C1C3CCCCC31)CC2
InChIInChI=1S/C17H22N2O/c18-15-7-3-4-11-8-9-19(10-14(11)15)17(20)16-12-5-1-2-6-13(12)16/h3-4,7,12-13,16H,1-2,5-6,8-10,18H2
InChIKeyJCUCACDWPLVRBD-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.59
Rot. Bonds1

About (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone (PubChem CID 114523030) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone.

Molecular Properties

Compound Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone
PubChem CID114523030
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone
SMILESNc1cccc2c1CN(C(=O)C1C3CCCCC31)CC2
InChIInChI=1S/C17H22N2O/c18-15-7-3-4-11-8-9-19(10-14(11)15)17(20)16-12-5-1-2-6-13(12)16/h3-4,7,12-13,16H,1-2,5-6,8-10,18H2
InChIKeyJCUCACDWPLVRBD-UHFFFAOYSA-N
XLogP2.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.59
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 (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone?
The IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone (CID 114523030) is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone.
What is the SMILES notation for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone?
The canonical SMILES for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone is Nc1cccc2c1CN(C(=O)C1C3CCCCC31)CC2.
What is the InChIKey of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone?
The InChIKey is JCUCACDWPLVRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c18-15-7-3-4-11-8-9-19(10-14(11)15)17(20)16-12-5-1-2-6-13(12)16/h3-4,7,12-13,16H,1-2,5-6,8-10,18H2.
What are the key properties of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone?
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone has a molecular weight of 270.38 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(7-bicyclo[4.1.0]heptanyl)methanone is sourced from PubChem (CID 114523030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).