N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide

C25H25N5O — CID 155478384

IUPACN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(CC#N)CC3)cc2c1
InChIInChI=1S/C25H25N5O/c1-16-7-9-28-14-21(16)19-11-20-13-24(29-15-22(20)23(27)12-19)30-25(31)10-18-4-2-17(3-5-18)6-8-26/h7,9-15,17H,2-6,27H2,1H3,(H,29,30,31)/b18-10-
InChIKeyNTQBJPHIBZMQCO-ZDLGFXPLSA-N
MW411.51 g/mol
LogP5.16
Rot. Bonds4

About N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide (PubChem CID 155478384) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide.

Molecular Properties

Compound NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide
PubChem CID155478384
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(CC#N)CC3)cc2c1
InChIInChI=1S/C25H25N5O/c1-16-7-9-28-14-21(16)19-11-20-13-24(29-15-22(20)23(27)12-19)30-25(31)10-18-4-2-17(3-5-18)6-8-26/h7,9-15,17H,2-6,27H2,1H3,(H,29,30,31)/b18-10-
InChIKeyNTQBJPHIBZMQCO-ZDLGFXPLSA-N
XLogP5.16
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide?
The IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide (CID 155478384) is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide.
What is the SMILES notation for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide?
The canonical SMILES for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C=C3CCC(CC#N)CC3)cc2c1.
What is the InChIKey of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide?
The InChIKey is NTQBJPHIBZMQCO-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H25N5O/c1-16-7-9-28-14-21(16)19-11-20-13-24(29-15-22(20)23(27)12-19)30-25(31)10-18-4-2-17(3-5-18)6-8-26/h7,9-15,17H,2-6,27H2,1H3,(H,29,30,31)/b18-10-.
What are the key properties of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide?
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide has a molecular weight of 411.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[4-(cyanomethyl)cyclohexylidene]acetamide is sourced from PubChem (CID 155478384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).