(1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C24H23NO5 — CID 124721865

IUPAC(1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(C(=O)COc2ccc(NC(=O)[C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)O[C@@H]5C4)cc2)cc1
InChIInChI=1S/C24H23NO5/c1-13-2-4-14(5-3-13)19(26)12-29-17-8-6-16(7-9-17)25-23(27)21-15-10-18-20(11-15)30-24(28)22(18)21/h2-9,15,18,20-22H,10-12H2,1H3,(H,25,27)/t15-,18+,20-,21-,22-/m1/s1
InChIKeyOASUXXJVOJAEPK-VEUCTLLHSA-N
MW405.45 g/mol
LogP3.39
Rot. Bonds6

About (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 124721865) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID124721865
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(C(=O)COc2ccc(NC(=O)[C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)O[C@@H]5C4)cc2)cc1
InChIInChI=1S/C24H23NO5/c1-13-2-4-14(5-3-13)19(26)12-29-17-8-6-16(7-9-17)25-23(27)21-15-10-18-20(11-15)30-24(28)22(18)21/h2-9,15,18,20-22H,10-12H2,1H3,(H,25,27)/t15-,18+,20-,21-,22-/m1/s1
InChIKeyOASUXXJVOJAEPK-VEUCTLLHSA-N
XLogP3.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide with MolForge

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Related Compounds

(1R,3R,6S,7R,9R)-5-oxo-N-(4-phenacyloxyphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11892660
(1S,3R,6S,7R,9S)-5-oxo-N-(4-phenacyloxyphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98125672
(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11906338
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 28875251
(1R,3S,6R,7R,9R)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438040
(1R,3R,6S,7R,9S)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11904346
ethyl 4-[[(1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 51704920
phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 21174723
(1R,3R,6S,7R,9R)-N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11893792
N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 3693224
propan-2-yl 4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)amino]benzoate
CID 2965829

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 124721865) is (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1ccc(C(=O)COc2ccc(NC(=O)[C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)O[C@@H]5C4)cc2)cc1.
What is the InChIKey of (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is OASUXXJVOJAEPK-VEUCTLLHSA-N. The full InChI is InChI=1S/C24H23NO5/c1-13-2-4-14(5-3-13)19(26)12-29-17-8-6-16(7-9-17)25-23(27)21-15-10-18-20(11-15)30-24(28)22(18)21/h2-9,15,18,20-22H,10-12H2,1H3,(H,25,27)/t15-,18+,20-,21-,22-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124721865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).