1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea

C25H27N5O2 — CID 44533383

IUPAC1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc5c(c4)CCCC5=O)cc23)CC1
InChIInChI=1S/C25H27N5O2/c1-29-11-13-30(14-12-29)23-9-10-26-22-8-6-19(16-21(22)23)28-25(32)27-18-5-7-20-17(15-18)3-2-4-24(20)31/h5-10,15-16H,2-4,11-14H2,1H3,(H2,27,28,32)
InChIKeyZFSTZCICJFOCDB-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.15
Rot. Bonds3

About 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea

1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea (PubChem CID 44533383) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea
PubChem CID44533383
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea
SMILESCN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc5c(c4)CCCC5=O)cc23)CC1
InChIInChI=1S/C25H27N5O2/c1-29-11-13-30(14-12-29)23-9-10-26-22-8-6-19(16-21(22)23)28-25(32)27-18-5-7-20-17(15-18)3-2-4-24(20)31/h5-10,15-16H,2-4,11-14H2,1H3,(H2,27,28,32)
InChIKeyZFSTZCICJFOCDB-UHFFFAOYSA-N
XLogP4.15
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea (CID 44533383) is 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea is CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc5c(c4)CCCC5=O)cc23)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea?
The InChIKey is ZFSTZCICJFOCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-29-11-13-30(14-12-29)23-9-10-26-22-8-6-19(16-21(22)23)28-25(32)27-18-5-7-20-17(15-18)3-2-4-24(20)31/h5-10,15-16H,2-4,11-14H2,1H3,(H2,27,28,32).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea?
1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea has a molecular weight of 429.52 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)urea is sourced from PubChem (CID 44533383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).