N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide

C21H18ClN3O3 — CID 43813641

IUPACN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
SMILESO=C(C1CC1)N(Cc1cccnc1)Cc1cc2cc3c(cc2nc1Cl)OCO3
InChIInChI=1S/C21H18ClN3O3/c22-20-16(6-15-7-18-19(28-12-27-18)8-17(15)24-20)11-25(21(26)14-3-4-14)10-13-2-1-5-23-9-13/h1-2,5-9,14H,3-4,10-12H2
InChIKeyQMSCGAQKTJTDII-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.95
Rot. Bonds5

About N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide

N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide (PubChem CID 43813641) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
PubChem CID43813641
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
SMILESO=C(C1CC1)N(Cc1cccnc1)Cc1cc2cc3c(cc2nc1Cl)OCO3
InChIInChI=1S/C21H18ClN3O3/c22-20-16(6-15-7-18-19(28-12-27-18)8-17(15)24-20)11-25(21(26)14-3-4-14)10-13-2-1-5-23-9-13/h1-2,5-9,14H,3-4,10-12H2
InChIKeyQMSCGAQKTJTDII-UHFFFAOYSA-N
XLogP3.95
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
CID 3216942
N-[(2,4-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
CID 168853651
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 3865537
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 1459926
N-[(2,4-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
CID 168853730
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 1460041
N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 3865539
1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 1459942
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 43813615
N-benzyl-N-[(2-chloro-8-methylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 1457686
N-[[1-[(3-chlorophenyl)methyl]imidazol-2-yl]methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide
CID 42819048
cis-(1R,3S)-3-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 166254821

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide?
The IUPAC name of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide (CID 43813641) is N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide?
The canonical SMILES for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide is O=C(C1CC1)N(Cc1cccnc1)Cc1cc2cc3c(cc2nc1Cl)OCO3.
What is the InChIKey of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide?
The InChIKey is QMSCGAQKTJTDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-20-16(6-15-7-18-19(28-12-27-18)8-17(15)24-20)11-25(21(26)14-3-4-14)10-13-2-1-5-23-9-13/h1-2,5-9,14H,3-4,10-12H2.
What are the key properties of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide?
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide has a molecular weight of 395.85 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide is sourced from PubChem (CID 43813641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).