(5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone

C15H17N3O — CID 82571966

IUPAC(5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone
SMILESCc1cc2c(N)cccc2c(C(=O)N2CCCC2)n1
InChIInChI=1S/C15H17N3O/c1-10-9-12-11(5-4-6-13(12)16)14(17-10)15(19)18-7-2-3-8-18/h4-6,9H,2-3,7-8,16H2,1H3
InChIKeyXXWCONXMQAVLJN-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.36
Rot. Bonds1

About (5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone

(5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone (PubChem CID 82571966) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is (5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone
PubChem CID82571966
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name(5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone
SMILESCc1cc2c(N)cccc2c(C(=O)N2CCCC2)n1
InChIInChI=1S/C15H17N3O/c1-10-9-12-11(5-4-6-13(12)16)14(17-10)15(19)18-7-2-3-8-18/h4-6,9H,2-3,7-8,16H2,1H3
InChIKeyXXWCONXMQAVLJN-UHFFFAOYSA-N
XLogP2.36
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone (CID 82571966) is (5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone is Cc1cc2c(N)cccc2c(C(=O)N2CCCC2)n1.
What is the InChIKey of (5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is XXWCONXMQAVLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-10-9-12-11(5-4-6-13(12)16)14(17-10)15(19)18-7-2-3-8-18/h4-6,9H,2-3,7-8,16H2,1H3.
What are the key properties of (5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone?
(5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 255.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-methylisoquinolin-1-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 82571966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).