N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide

C29H36N6OS — CID 56652625

IUPACN-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2ccc3ncc(-c4cccs4)c(NCCCN(C)C)c3c2)cn1
InChIInChI=1S/C29H36N6OS/c1-34(2)15-6-13-30-28-23-18-21(9-11-25(23)33-20-24(28)27-8-5-17-37-27)22-10-12-26(32-19-22)29(36)31-14-7-16-35(3)4/h5,8-12,17-20H,6-7,13-16H2,1-4H3,(H,30,33)(H,31,36)
InChIKeyPUWFTQAVESYKAY-UHFFFAOYSA-N
MW516.72 g/mol
LogP5.07
Rot. Bonds12

About N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide

N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 56652625) has the molecular formula C29H36N6OS and a molecular weight of 516.72 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide
PubChem CID56652625
Molecular FormulaC29H36N6OS
Molecular Weight516.72 g/mol
Exact Mass516.27
IUPAC NameN-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2ccc3ncc(-c4cccs4)c(NCCCN(C)C)c3c2)cn1
InChIInChI=1S/C29H36N6OS/c1-34(2)15-6-13-30-28-23-18-21(9-11-25(23)33-20-24(28)27-8-5-17-37-27)22-10-12-26(32-19-22)29(36)31-14-7-16-35(3)4/h5,8-12,17-20H,6-7,13-16H2,1-4H3,(H,30,33)(H,31,36)
InChIKeyPUWFTQAVESYKAY-UHFFFAOYSA-N
XLogP5.07
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide (CID 56652625) is N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide is CN(C)CCCNC(=O)c1ccc(-c2ccc3ncc(-c4cccs4)c(NCCCN(C)C)c3c2)cn1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is PUWFTQAVESYKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6OS/c1-34(2)15-6-13-30-28-23-18-21(9-11-25(23)33-20-24(28)27-8-5-17-37-27)22-10-12-26(32-19-22)29(36)31-14-7-16-35(3)4/h5,8-12,17-20H,6-7,13-16H2,1-4H3,(H,30,33)(H,31,36).
What are the key properties of N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide?
N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 516.72 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-[4-[3-(dimethylamino)propylamino]-3-thiophen-2-ylquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 56652625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).