bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate

C33H36N2O5 — CID 90864145

IUPACbis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate
SMILESCCC(=O)CC(C)(Cc1cnc2ccccc2c1)OC(=O)OC(C)(CC(=O)CC)Cc1cnc2ccccc2c1
InChIInChI=1S/C33H36N2O5/c1-5-27(36)19-32(3,17-23-15-25-11-7-9-13-29(25)34-21-23)39-31(38)40-33(4,20-28(37)6-2)18-24-16-26-12-8-10-14-30(26)35-22-24/h7-16,21-22H,5-6,17-20H2,1-4H3
InChIKeyNCRKGQWLIABEIX-UHFFFAOYSA-N
MW540.66 g/mol
LogP6.98
Rot. Bonds12

About bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate

bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate (PubChem CID 90864145) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate.

Molecular Properties

Compound Namebis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate
PubChem CID90864145
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Namebis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate
SMILESCCC(=O)CC(C)(Cc1cnc2ccccc2c1)OC(=O)OC(C)(CC(=O)CC)Cc1cnc2ccccc2c1
InChIInChI=1S/C33H36N2O5/c1-5-27(36)19-32(3,17-23-15-25-11-7-9-13-29(25)34-21-23)39-31(38)40-33(4,20-28(37)6-2)18-24-16-26-12-8-10-14-30(26)35-22-24/h7-16,21-22H,5-6,17-20H2,1-4H3
InChIKeyNCRKGQWLIABEIX-UHFFFAOYSA-N
XLogP6.98
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,2,2-trifluoroethyl)quinoline
CID 102230069
tert-butyl [(Z)-3-quinolin-3-ylprop-1-enyl] carbonate
CID 69349929
tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
quinolin-3-ylmethyl acetate
CID 101032812
tert-butyl N-[2-(quinolin-3-ylmethyl)butyl]carbamate
CID 139378061
3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one
CID 154803450
N-(quinolin-3-ylmethyl)ethanamine
CID 16640553
3-(3,3-dimethylbutyl)quinoline
CID 58808300
3,3-dimethyl-1-quinolin-3-ylbutan-1-one
CID 63892352
2-chloro-2-(4-hydroxyphenyl)-3-quinolin-3-ylpropanoyl chloride
CID 87121230
2-methyl-N-(quinolin-3-ylmethyl)butan-2-amine
CID 113231254
5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid
CID 175558772

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate?
The IUPAC name of bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate (CID 90864145) is bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate.
What is the SMILES notation for bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate?
The canonical SMILES for bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate is CCC(=O)CC(C)(Cc1cnc2ccccc2c1)OC(=O)OC(C)(CC(=O)CC)Cc1cnc2ccccc2c1.
What is the InChIKey of bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate?
The InChIKey is NCRKGQWLIABEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-5-27(36)19-32(3,17-23-15-25-11-7-9-13-29(25)34-21-23)39-31(38)40-33(4,20-28(37)6-2)18-24-16-26-12-8-10-14-30(26)35-22-24/h7-16,21-22H,5-6,17-20H2,1-4H3.
What are the key properties of bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate?
bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate has a molecular weight of 540.66 g/mol, XLogP of 6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-4-oxo-1-quinolin-3-ylhexan-2-yl) carbonate is sourced from PubChem (CID 90864145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).