4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide

C23H26N4O — CID 125446676

IUPAC4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide
SMILESCN1CCC[C@@H]1CCNC(=O)c1ccc(-c2ccc3cnc(N)cc3c2)cc1
InChIInChI=1S/C23H26N4O/c1-27-12-2-3-21(27)10-11-25-23(28)17-6-4-16(5-7-17)18-8-9-19-15-26-22(24)14-20(19)13-18/h4-9,13-15,21H,2-3,10-12H2,1H3,(H2,24,26)(H,25,28)/t21-/m1/s1
InChIKeyAPVDXEDOIFERGV-OAQYLSRUSA-N
MW374.49 g/mol
LogP3.70
Rot. Bonds5

About 4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide

4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide (PubChem CID 125446676) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide
PubChem CID125446676
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide
SMILESCN1CCC[C@@H]1CCNC(=O)c1ccc(-c2ccc3cnc(N)cc3c2)cc1
InChIInChI=1S/C23H26N4O/c1-27-12-2-3-21(27)10-11-25-23(28)17-6-4-16(5-7-17)18-8-9-19-15-26-22(24)14-20(19)13-18/h4-9,13-15,21H,2-3,10-12H2,1H3,(H2,24,26)(H,25,28)/t21-/m1/s1
InChIKeyAPVDXEDOIFERGV-OAQYLSRUSA-N
XLogP3.70
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide?
The IUPAC name of 4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide (CID 125446676) is 4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide.
What is the SMILES notation for 4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide?
The canonical SMILES for 4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide is CN1CCC[C@@H]1CCNC(=O)c1ccc(-c2ccc3cnc(N)cc3c2)cc1.
What is the InChIKey of 4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide?
The InChIKey is APVDXEDOIFERGV-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N4O/c1-27-12-2-3-21(27)10-11-25-23(28)17-6-4-16(5-7-17)18-8-9-19-15-26-22(24)14-20(19)13-18/h4-9,13-15,21H,2-3,10-12H2,1H3,(H2,24,26)(H,25,28)/t21-/m1/s1.
What are the key properties of 4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide?
4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide has a molecular weight of 374.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoisoquinolin-6-yl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]benzamide is sourced from PubChem (CID 125446676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).