(6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride

C18H22BrCl2N3O — CID 119402935

IUPAC(6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride
SMILESCc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H20BrN3O.2ClH/c1-11-16(18(23)22-8-6-20-7-9-22)14-10-13(19)4-5-15(14)21-17(11)12-2-3-12;;/h4-5,10,12,20H,2-3,6-9H2,1H3;2*1H
InChIKeyASKDNNONONHGPD-UHFFFAOYSA-N
MW447.20 g/mol
LogP4.07
Rot. Bonds2

About (6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride

(6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride (PubChem CID 119402935) has the molecular formula C18H22BrCl2N3O and a molecular weight of 447.20 g/mol. Its IUPAC name is (6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name(6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride
PubChem CID119402935
Molecular FormulaC18H22BrCl2N3O
Molecular Weight447.20 g/mol
Exact Mass445.03
IUPAC Name(6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride
SMILESCc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H20BrN3O.2ClH/c1-11-16(18(23)22-8-6-20-7-9-22)14-10-13(19)4-5-15(14)21-17(11)12-2-3-12;;/h4-5,10,12,20H,2-3,6-9H2,1H3;2*1H
InChIKeyASKDNNONONHGPD-UHFFFAOYSA-N
XLogP4.07
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.20
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride?
The IUPAC name of (6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride (CID 119402935) is (6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride.
What is the SMILES notation for (6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride?
The canonical SMILES for (6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride is Cc1c(C2CC2)nc2ccc(Br)cc2c1C(=O)N1CCNCC1.Cl.Cl.
What is the InChIKey of (6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride?
The InChIKey is ASKDNNONONHGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O.2ClH/c1-11-16(18(23)22-8-6-20-7-9-22)14-10-13(19)4-5-15(14)21-17(11)12-2-3-12;;/h4-5,10,12,20H,2-3,6-9H2,1H3;2*1H.
What are the key properties of (6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride?
(6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride has a molecular weight of 447.20 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-cyclopropyl-3-methylquinolin-4-yl)-piperazin-1-ylmethanone;dihydrochloride is sourced from PubChem (CID 119402935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).