(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide

C22H21N5O — CID 167844823

About (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide

(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide (PubChem CID 167844823) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
• PubChem CID: 167844823
• Molecular Formula: C22H21N5O
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.17
• IUPAC Name: (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
• SMILES: Cc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3[C@@H](C)[C@H]3CC#N)cc2c1
• InChI: InChI=1S/C22H21N5O/c1-12-4-6-25-10-17(12)14-7-15-9-20(26-11-18(15)19(24)8-14)27-22(28)21-13(2)16(21)3-5-23/h4,6-11,13,16,21H,3,24H2,1-2H3,(H,26,27,28)/t13-,16+,21-/m0/s1
• InChIKey: DYKJFGHBMGDEQV-QSZISKGPSA-N
• XLogP: 3.92
• TPSA: 104.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide (CID 167844823) is (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3[C@@H](C)[C@H]3CC#N)cc2c1.

What is the InChIKey of (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

The InChIKey is DYKJFGHBMGDEQV-QSZISKGPSA-N. The full InChI is InChI=1S/C22H21N5O/c1-12-4-6-25-10-17(12)14-7-15-9-20(26-11-18(15)19(24)8-14)27-22(28)21-13(2)16(21)3-5-23/h4,6-11,13,16,21H,3,24H2,1-2H3,(H,26,27,28)/t13-,16+,21-/m0/s1.

What are the key properties of (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 167844823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).