(1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C20H22N2O3 — CID 98153010

IUPAC(1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cc(NC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2ccccc2n1
InChIInChI=1S/C20H22N2O3/c1-12-11-15(13-7-5-6-8-14(13)21-12)22-16(23)20-10-9-19(4,17(24)25-20)18(20,2)3/h5-8,11H,9-10H2,1-4H3,(H,21,22,23)/t19-,20-/m0/s1
InChIKeyMQZHHYGFKUEACK-PMACEKPBSA-N
MW338.41 g/mol
LogP3.60
Rot. Bonds2

About (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98153010) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98153010
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cc(NC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2ccccc2n1
InChIInChI=1S/C20H22N2O3/c1-12-11-15(13-7-5-6-8-14(13)21-12)22-16(23)20-10-9-19(4,17(24)25-20)18(20,2)3/h5-8,11H,9-10H2,1-4H3,(H,21,22,23)/t19-,20-/m0/s1
InChIKeyMQZHHYGFKUEACK-PMACEKPBSA-N
XLogP3.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

(1R,4S)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 27307651
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
(1S,4R)-4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 40637214
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
(1R,4R)-N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558828
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1236888
N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
CID 163125569
4,7,7-trimethyl-N'-(2-methylphenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 4711250
(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 7082104
N-[2-[bis(4-hydroxyphenyl)methyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 19938074
(1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98086008
(1R,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1326734

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 98153010) is (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is Cc1cc(NC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2ccccc2n1.
What is the InChIKey of (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is MQZHHYGFKUEACK-PMACEKPBSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-12-11-15(13-7-5-6-8-14(13)21-12)22-16(23)20-10-9-19(4,17(24)25-20)18(20,2)3/h5-8,11H,9-10H2,1-4H3,(H,21,22,23)/t19-,20-/m0/s1.
What are the key properties of (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98153010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).