1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea

C34H30N4O3S — CID 10289848

IUPAC1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea
SMILESCC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C34H30N4O3S/c1-34(2,23-35)27-20-26-11-8-18-36-32(26)31(21-27)25-10-7-9-24(19-25)22-38(33(39)37-28-12-5-4-6-13-28)29-14-16-30(17-15-29)42(3,40)41/h4-21H,22H2,1-3H3,(H,37,39)
InChIKeyXOGGQRYYRPKZIC-UHFFFAOYSA-N
MW574.71 g/mol
LogP7.35
Rot. Bonds7

About 1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea

1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea (PubChem CID 10289848) has the molecular formula C34H30N4O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is 1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea
PubChem CID10289848
Molecular FormulaC34H30N4O3S
Molecular Weight574.71 g/mol
Exact Mass574.20
IUPAC Name1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea
SMILESCC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C34H30N4O3S/c1-34(2,23-35)27-20-26-11-8-18-36-32(26)31(21-27)25-10-7-9-24(19-25)22-38(33(39)37-28-12-5-4-6-13-28)29-14-16-30(17-15-29)42(3,40)41/h4-21H,22H2,1-3H3,(H,37,39)
InChIKeyXOGGQRYYRPKZIC-UHFFFAOYSA-N
XLogP7.35
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea?
The IUPAC name of 1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea (CID 10289848) is 1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea.
What is the SMILES notation for 1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea?
The canonical SMILES for 1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea is CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea?
The InChIKey is XOGGQRYYRPKZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3S/c1-34(2,23-35)27-20-26-11-8-18-36-32(26)31(21-27)25-10-7-9-24(19-25)22-38(33(39)37-28-12-5-4-6-13-28)29-14-16-30(17-15-29)42(3,40)41/h4-21H,22H2,1-3H3,(H,37,39).
What are the key properties of 1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea?
1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea has a molecular weight of 574.71 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-1-(4-methylsulfonylphenyl)-3-phenylurea is sourced from PubChem (CID 10289848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).