8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine

C19H18N4O2 — CID 17479691

IUPAC8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc(N3CCCC3)cc2)c2ccncc12
InChIInChI=1S/C19H18N4O2/c24-23(25)19-8-7-18(16-9-10-20-13-17(16)19)21-14-3-5-15(6-4-14)22-11-1-2-12-22/h3-10,13,21H,1-2,11-12H2
InChIKeyCFGIJXWBUAGMFO-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.49
Rot. Bonds4

About 8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine

8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine (PubChem CID 17479691) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine.

Molecular Properties

Compound Name8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine
PubChem CID17479691
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc(N3CCCC3)cc2)c2ccncc12
InChIInChI=1S/C19H18N4O2/c24-23(25)19-8-7-18(16-9-10-20-13-17(16)19)21-14-3-5-15(6-4-14)22-11-1-2-12-22/h3-10,13,21H,1-2,11-12H2
InChIKeyCFGIJXWBUAGMFO-UHFFFAOYSA-N
XLogP4.49
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine?
The IUPAC name of 8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine (CID 17479691) is 8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine.
What is the SMILES notation for 8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine?
The canonical SMILES for 8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine is O=[N+]([O-])c1ccc(Nc2ccc(N3CCCC3)cc2)c2ccncc12.
What is the InChIKey of 8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine?
The InChIKey is CFGIJXWBUAGMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-23(25)19-8-7-18(16-9-10-20-13-17(16)19)21-14-3-5-15(6-4-14)22-11-1-2-12-22/h3-10,13,21H,1-2,11-12H2.
What are the key properties of 8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine?
8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine has a molecular weight of 334.38 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-(4-pyrrolidin-1-ylphenyl)isoquinolin-5-amine is sourced from PubChem (CID 17479691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).