N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide

C25H26N4O — CID 126692383

IUPACN-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide
SMILESCNc1cc(C2=C(C)CN=C2C)cc(-c2c(C)ccc3ncccc23)c1N(C)C=O
InChIInChI=1S/C25H26N4O/c1-15-8-9-21-19(7-6-10-27-21)24(15)20-11-18(23-16(2)13-28-17(23)3)12-22(26-4)25(20)29(5)14-30/h6-12,14,26H,13H2,1-5H3
InChIKeyOHWNSZGKCLJPMD-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.09
Rot. Bonds5

About N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide

N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide (PubChem CID 126692383) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide
PubChem CID126692383
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC NameN-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide
SMILESCNc1cc(C2=C(C)CN=C2C)cc(-c2c(C)ccc3ncccc23)c1N(C)C=O
InChIInChI=1S/C25H26N4O/c1-15-8-9-21-19(7-6-10-27-21)24(15)20-11-18(23-16(2)13-28-17(23)3)12-22(26-4)25(20)29(5)14-30/h6-12,14,26H,13H2,1-5H3
InChIKeyOHWNSZGKCLJPMD-UHFFFAOYSA-N
XLogP5.09
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide?
The IUPAC name of N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide (CID 126692383) is N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide.
What is the SMILES notation for N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide?
The canonical SMILES for N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide is CNc1cc(C2=C(C)CN=C2C)cc(-c2c(C)ccc3ncccc23)c1N(C)C=O.
What is the InChIKey of N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide?
The InChIKey is OHWNSZGKCLJPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-15-8-9-21-19(7-6-10-27-21)24(15)20-11-18(23-16(2)13-28-17(23)3)12-22(26-4)25(20)29(5)14-30/h6-12,14,26H,13H2,1-5H3.
What are the key properties of N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide?
N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide has a molecular weight of 398.51 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethyl-2H-pyrrol-4-yl)-2-(methylamino)-6-(6-methylquinolin-5-yl)phenyl]-N-methylformamide is sourced from PubChem (CID 126692383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).