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

C33H29N5O — CID 155478247

IUPACN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C(Nc3cccc(-c4ccccc4)c3)=C3CCC3)cc2c1
InChIInChI=1S/C33H29N5O/c1-21-13-14-35-19-28(21)25-15-26-18-31(36-20-29(26)30(34)17-25)38-33(39)32(23-9-5-10-23)37-27-12-6-11-24(16-27)22-7-3-2-4-8-22/h2-4,6-8,11-20,37H,5,9-10,34H2,1H3,(H,36,38,39)
InChIKeyWGDZONNCVVJKCC-UHFFFAOYSA-N
MW511.63 g/mol
LogP7.34
Rot. Bonds6

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

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide (PubChem CID 155478247) has the molecular formula C33H29N5O and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide.

Molecular Properties

Compound NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide
PubChem CID155478247
Molecular FormulaC33H29N5O
Molecular Weight511.63 g/mol
Exact Mass511.24
IUPAC NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C(Nc3cccc(-c4ccccc4)c3)=C3CCC3)cc2c1
InChIInChI=1S/C33H29N5O/c1-21-13-14-35-19-28(21)25-15-26-18-31(36-20-29(26)30(34)17-25)38-33(39)32(23-9-5-10-23)37-27-12-6-11-24(16-27)22-7-3-2-4-8-22/h2-4,6-8,11-20,37H,5,9-10,34H2,1H3,(H,36,38,39)
InChIKeyWGDZONNCVVJKCC-UHFFFAOYSA-N
XLogP7.34
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 57.34
H-Bond Donors ≤ 53
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-cyclobutylidene-2-(3-phenylanilino)acetamide?
The IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide (CID 155478247) is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide.
What is the SMILES notation for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide?
The canonical SMILES for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C(Nc3cccc(-c4ccccc4)c3)=C3CCC3)cc2c1.
What is the InChIKey of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide?
The InChIKey is WGDZONNCVVJKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O/c1-21-13-14-35-19-28(21)25-15-26-18-31(36-20-29(26)30(34)17-25)38-33(39)32(23-9-5-10-23)37-27-12-6-11-24(16-27)22-7-3-2-4-8-22/h2-4,6-8,11-20,37H,5,9-10,34H2,1H3,(H,36,38,39).
What are the key properties of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide?
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyclobutylidene-2-(3-phenylanilino)acetamide has a molecular weight of 511.63 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 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-cyclobutylidene-2-(3-phenylanilino)acetamide is sourced from PubChem (CID 155478247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).