propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate

C31H31N3O4S — CID 10196396

IUPACpropan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate
SMILESCC(C)OC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H31N3O4S/c1-21(2)38-30(35)34(26-11-13-27(14-12-26)39(5,36)37)19-22-8-6-9-23(16-22)28-18-25(31(3,4)20-32)17-24-10-7-15-33-29(24)28/h6-18,21H,19H2,1-5H3
InChIKeyQGELAKDHJSCTHV-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.66
Rot. Bonds7

About propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate

propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate (PubChem CID 10196396) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate
PubChem CID10196396
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC Namepropan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate
SMILESCC(C)OC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H31N3O4S/c1-21(2)38-30(35)34(26-11-13-27(14-12-26)39(5,36)37)19-22-8-6-9-23(16-22)28-18-25(31(3,4)20-32)17-24-10-7-15-33-29(24)28/h6-18,21H,19H2,1-5H3
InChIKeyQGELAKDHJSCTHV-UHFFFAOYSA-N
XLogP6.66
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-{3-[6-(Cyano-dimethyl-methyl)-quinolin-8-yl]-benzyl}-N-(4-methanesulfonyl-phenyl)-benzamide
CID 10128917
N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)cyclopropanecarboxamide
CID 10129145
1-((3-(6-(2-Cyanopropan-2-yl)quinolin-8-yl)phenyl)methyl)-3-isopropyl-1-(4-(methylsulfonyl)phenyl)urea
CID 10152836
2-(8-(3-(((4-Fluorobenzyl)(4-(methylsulfonyl)phenyl)amino)methyl)phenyl)quinolin-6-yl)-2-methylpropanenitrile
CID 10196596
8-(3''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10254542
1-((3-(6-(2-Cyanopropan-2-yl)quinolin-8-yl)phenyl)methyl)-1-(4-(methylsulfonyl)phenyl)-3-phenylurea
CID 10289848
8-(4''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10390387
3-Isopropyl-1-(4-(methylsulfonyl)phenyl)-1-((3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)methyl)urea
CID 44410870
8-[3-(2-Methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10254543
N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)acetamide
CID 10289786
2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide
CID 10290085
N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline
CID 89187030

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate?
The IUPAC name of propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate (CID 10196396) is propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate.
What is the SMILES notation for propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate?
The canonical SMILES for propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate is CC(C)OC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate?
The InChIKey is QGELAKDHJSCTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-21(2)38-30(35)34(26-11-13-27(14-12-26)39(5,36)37)19-22-8-6-9-23(16-22)28-18-25(31(3,4)20-32)17-24-10-7-15-33-29(24)28/h6-18,21H,19H2,1-5H3.
What are the key properties of propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate?
propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate has a molecular weight of 541.67 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]methyl]-N-(4-methylsulfonylphenyl)carbamate is sourced from PubChem (CID 10196396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).