N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide

C23H22ClN3O3 — CID 10238056

IUPACN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22ClN3O3/c24-15-2-7-18-19(9-10-25-20(18)12-15)26-16-3-5-17(6-4-16)27-23(28)14-1-8-21-22(11-14)30-13-29-21/h1-2,7-12,16-17H,3-6,13H2,(H,25,26)(H,27,28)
InChIKeyQAXXYAPJTWRJSH-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.77
Rot. Bonds4

About N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide

N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10238056) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
PubChem CID10238056
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC NameN-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22ClN3O3/c24-15-2-7-18-19(9-10-25-20(18)12-15)26-16-3-5-17(6-4-16)27-23(28)14-1-8-21-22(11-14)30-13-29-21/h1-2,7-12,16-17H,3-6,13H2,(H,25,26)(H,27,28)
InChIKeyQAXXYAPJTWRJSH-UHFFFAOYSA-N
XLogP4.77
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

2-chloro-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]pyridine-4-carboxamide
CID 22641834
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3,4-dimethylbenzamide
CID 10287647
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-4-methylbenzamide
CID 10237562
3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide
CID 10050692
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-thiazole-2-carboxamide
CID 10045727
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]cyclopentanecarboxamide
CID 22641578
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-2-hydroxy-5-methylbenzamide
CID 22641827
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]quinoxaline-2-carboxamide
CID 22641879
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide
CID 22641736
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(2-hydroxyphenyl)benzamide
CID 22641524
5-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-2-hydroxy-3-methylbenzamide
CID 22641838
2-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-methoxybenzamide
CID 22641648

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide (CID 10238056) is N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is O=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QAXXYAPJTWRJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c24-15-2-7-18-19(9-10-25-20(18)12-15)26-16-3-5-17(6-4-16)27-23(28)14-1-8-21-22(11-14)30-13-29-21/h1-2,7-12,16-17H,3-6,13H2,(H,25,26)(H,27,28).
What are the key properties of N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 423.90 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10238056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).