N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide

C24H26N4O3 — CID 5308901

IUPACN-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3n2)CC1
InChIInChI=1S/C24H26N4O3/c1-3-27-8-10-28(11-9-27)23-12-16(2)19-14-18(5-6-20(19)26-23)25-24(29)17-4-7-21-22(13-17)31-15-30-21/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,25,29)
InChIKeyXHQZXOJAXGHTPJ-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.67
Rot. Bonds4

About N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 5308901) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID5308901
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3n2)CC1
InChIInChI=1S/C24H26N4O3/c1-3-27-8-10-28(11-9-27)23-12-16(2)19-14-18(5-6-20(19)26-23)25-24(29)17-4-7-21-22(13-17)31-15-30-21/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,25,29)
InChIKeyXHQZXOJAXGHTPJ-UHFFFAOYSA-N
XLogP3.67
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide (CID 5308901) is N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide is CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3n2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XHQZXOJAXGHTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-3-27-8-10-28(11-9-27)23-12-16(2)19-14-18(5-6-20(19)26-23)25-24(29)17-4-7-21-22(13-17)31-15-30-21/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5308901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).