1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

C25H24BrN5O — CID 44533471

IUPAC1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4cccc5c(Br)cccc45)cc23)CC1
InChIInChI=1S/C25H24BrN5O/c1-30-12-14-31(15-13-30)24-10-11-27-22-9-8-17(16-20(22)24)28-25(32)29-23-7-3-4-18-19(23)5-2-6-21(18)26/h2-11,16H,12-15H2,1H3,(H2,28,29,32)
InChIKeyBDODWNBXBGPCGY-UHFFFAOYSA-N
MW490.41 g/mol
LogP5.55
Rot. Bonds3

About 1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (PubChem CID 44533471) has the molecular formula C25H24BrN5O and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.

Molecular Properties

Compound Name1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
PubChem CID44533471
Molecular FormulaC25H24BrN5O
Molecular Weight490.41 g/mol
Exact Mass489.12
IUPAC Name1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4cccc5c(Br)cccc45)cc23)CC1
InChIInChI=1S/C25H24BrN5O/c1-30-12-14-31(15-13-30)24-10-11-27-22-9-8-17(16-20(22)24)28-25(32)29-23-7-3-4-18-19(23)5-2-6-21(18)26/h2-11,16H,12-15H2,1H3,(H2,28,29,32)
InChIKeyBDODWNBXBGPCGY-UHFFFAOYSA-N
XLogP5.55
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The IUPAC name of 1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (CID 44533471) is 1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.
What is the SMILES notation for 1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The canonical SMILES for 1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is CN1CCN(c2ccnc3ccc(NC(=O)Nc4cccc5c(Br)cccc45)cc23)CC1.
What is the InChIKey of 1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The InChIKey is BDODWNBXBGPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O/c1-30-12-14-31(15-13-30)24-10-11-27-22-9-8-17(16-20(22)24)28-25(32)29-23-7-3-4-18-19(23)5-2-6-21(18)26/h2-11,16H,12-15H2,1H3,(H2,28,29,32).
What are the key properties of 1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea has a molecular weight of 490.41 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromonaphthalen-1-yl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is sourced from PubChem (CID 44533471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).