1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

C31H30N6O2 — CID 44533515

IUPAC1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCOc1ccccc1-c1cccc2c(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)ccnc12
InChIInChI=1S/C31H30N6O2/c1-36-16-18-37(19-17-36)28-13-15-32-26-11-10-21(20-25(26)28)34-31(38)35-27-12-14-33-30-23(7-5-8-24(27)30)22-6-3-4-9-29(22)39-2/h3-15,20H,16-19H2,1-2H3,(H2,33,34,35,38)
InChIKeyWKBMOFKGZJTGCY-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.85
Rot. Bonds5

About 1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea

1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (PubChem CID 44533515) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.

Molecular Properties

Compound Name1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
PubChem CID44533515
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC Name1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
SMILESCOc1ccccc1-c1cccc2c(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)ccnc12
InChIInChI=1S/C31H30N6O2/c1-36-16-18-37(19-17-36)28-13-15-32-26-11-10-21(20-25(26)28)34-31(38)35-27-12-14-33-30-23(7-5-8-24(27)30)22-6-3-4-9-29(22)39-2/h3-15,20H,16-19H2,1-2H3,(H2,33,34,35,38)
InChIKeyWKBMOFKGZJTGCY-UHFFFAOYSA-N
XLogP5.85
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The IUPAC name of 1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea (CID 44533515) is 1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea.
What is the SMILES notation for 1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The canonical SMILES for 1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is COc1ccccc1-c1cccc2c(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)ccnc12.
What is the InChIKey of 1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
The InChIKey is WKBMOFKGZJTGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-36-16-18-37(19-17-36)28-13-15-32-26-11-10-21(20-25(26)28)34-31(38)35-27-12-14-33-30-23(7-5-8-24(27)30)22-6-3-4-9-29(22)39-2/h3-15,20H,16-19H2,1-2H3,(H2,33,34,35,38).
What are the key properties of 1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea?
1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea has a molecular weight of 518.62 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-methoxyphenyl)quinolin-4-yl]-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea is sourced from PubChem (CID 44533515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).