N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide

C20H23N5O — CID 138606091

IUPACN-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide
SMILESC=N/N=C\C(=C/C)c1ccc2cnc(NC(=O)CN3CCCC3)cc2c1
InChIInChI=1S/C20H23N5O/c1-3-15(13-23-21-2)16-6-7-17-12-22-19(11-18(17)10-16)24-20(26)14-25-8-4-5-9-25/h3,6-7,10-13H,2,4-5,8-9,14H2,1H3,(H,22,24,26)/b15-3+,23-13-
InChIKeyWTHKGUCGSPTCKC-ABXTUZGBSA-N
MW349.44 g/mol
LogP3.36
Rot. Bonds6

About N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide

N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide (PubChem CID 138606091) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide
PubChem CID138606091
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC NameN-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide
SMILESC=N/N=C\C(=C/C)c1ccc2cnc(NC(=O)CN3CCCC3)cc2c1
InChIInChI=1S/C20H23N5O/c1-3-15(13-23-21-2)16-6-7-17-12-22-19(11-18(17)10-16)24-20(26)14-25-8-4-5-9-25/h3,6-7,10-13H,2,4-5,8-9,14H2,1H3,(H,22,24,26)/b15-3+,23-13-
InChIKeyWTHKGUCGSPTCKC-ABXTUZGBSA-N
XLogP3.36
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide (CID 138606091) is N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide is C=N/N=C\C(=C/C)c1ccc2cnc(NC(=O)CN3CCCC3)cc2c1.
What is the InChIKey of N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is WTHKGUCGSPTCKC-ABXTUZGBSA-N. The full InChI is InChI=1S/C20H23N5O/c1-3-15(13-23-21-2)16-6-7-17-12-22-19(11-18(17)10-16)24-20(26)14-25-8-4-5-9-25/h3,6-7,10-13H,2,4-5,8-9,14H2,1H3,(H,22,24,26)/b15-3+,23-13-.
What are the key properties of N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide?
N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 349.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 138606091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).