[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone

C22H28BrN3O — CID 66715679

IUPAC[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
SMILESCN(C)CC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C22H28BrN3O/c1-26(2)13-14-3-8-17(9-4-14)25-21-18-11-16(23)7-10-20(18)24-12-19(21)22(27)15-5-6-15/h7,10-12,14-15,17H,3-6,8-9,13H2,1-2H3,(H,24,25)
InChIKeyOHTCNNLJCIEVGN-UHFFFAOYSA-N
MW430.39 g/mol
LogP5.12
Rot. Bonds6

About [6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone

[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 66715679) has the molecular formula C22H28BrN3O and a molecular weight of 430.39 g/mol. Its IUPAC name is [6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
PubChem CID66715679
Molecular FormulaC22H28BrN3O
Molecular Weight430.39 g/mol
Exact Mass429.14
IUPAC Name[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
SMILESCN(C)CC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C22H28BrN3O/c1-26(2)13-14-3-8-17(9-4-14)25-21-18-11-16(23)7-10-20(18)24-12-19(21)22(27)15-5-6-15/h7,10-12,14-15,17H,3-6,8-9,13H2,1-2H3,(H,24,25)
InChIKeyOHTCNNLJCIEVGN-UHFFFAOYSA-N
XLogP5.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone (CID 66715679) is [6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone is CN(C)CC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)CC1.
What is the InChIKey of [6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is OHTCNNLJCIEVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O/c1-26(2)13-14-3-8-17(9-4-14)25-21-18-11-16(23)7-10-20(18)24-12-19(21)22(27)15-5-6-15/h7,10-12,14-15,17H,3-6,8-9,13H2,1-2H3,(H,24,25).
What are the key properties of [6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
[6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 430.39 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 66715679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).