N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide

C20H17N5O — CID 135343141

IUPACN-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N
InChIInChI=1S/C20H17N5O/c1-11-4-5-23-9-16(11)14-6-13-7-18(25-20(26)12-2-3-12)24-10-17(13)19(22)15(14)8-21/h4-7,9-10,12H,2-3,22H2,1H3,(H,24,25,26)
InChIKeyDCGBSEGIUDLKAR-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.41
Rot. Bonds3

About N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide

N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 135343141) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID135343141
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC NameN-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N
InChIInChI=1S/C20H17N5O/c1-11-4-5-23-9-16(11)14-6-13-7-18(25-20(26)12-2-3-12)24-10-17(13)19(22)15(14)8-21/h4-7,9-10,12H,2-3,22H2,1H3,(H,24,25,26)
InChIKeyDCGBSEGIUDLKAR-UHFFFAOYSA-N
XLogP3.41
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide (CID 135343141) is N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide is Cc1ccncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1C#N.
What is the InChIKey of N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is DCGBSEGIUDLKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-11-4-5-23-9-16(11)14-6-13-7-18(25-20(26)12-2-3-12)24-10-17(13)19(22)15(14)8-21/h4-7,9-10,12H,2-3,22H2,1H3,(H,24,25,26).
What are the key properties of N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide?
N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 343.39 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 135343141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).