methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C30H29NO4S — CID 10345856

IUPACmethyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1
InChIInChI=1S/C30H29NO4S/c1-30(2,36(4,33)34)24-16-23-9-6-14-31-28(23)26(17-24)22-8-5-7-21(15-22)19-10-12-20(13-11-19)25-18-27(25)29(32)35-3/h5-17,25,27H,18H2,1-4H3
InChIKeyLPKATWXPUKLCIK-UHFFFAOYSA-N
MW499.63 g/mol
LogP6.12
Rot. Bonds6

About methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 10345856) has the molecular formula C30H29NO4S and a molecular weight of 499.63 g/mol. Its IUPAC name is methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID10345856
Molecular FormulaC30H29NO4S
Molecular Weight499.63 g/mol
Exact Mass499.18
IUPAC Namemethyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1
InChIInChI=1S/C30H29NO4S/c1-30(2,36(4,33)34)24-16-23-9-6-14-31-28(23)26(17-24)22-8-5-7-21(15-22)19-10-12-20(13-11-19)25-18-27(25)29(32)35-3/h5-17,25,27H,18H2,1-4H3
InChIKeyLPKATWXPUKLCIK-UHFFFAOYSA-N
XLogP6.12
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 10345856) is methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1CC1c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1.
What is the InChIKey of methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is LPKATWXPUKLCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4S/c1-30(2,36(4,33)34)24-16-23-9-6-14-31-28(23)26(17-24)22-8-5-7-21(15-22)19-10-12-20(13-11-19)25-18-27(25)29(32)35-3/h5-17,25,27H,18H2,1-4H3.
What are the key properties of methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 499.63 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10345856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).