(1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C24H24N2O4 — CID 50744726

IUPAC(1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3)c1
InChIInChI=1S/C24H24N2O4/c1-26(13-14-6-3-2-4-7-14)23(28)15-8-5-9-17(10-15)25-22(27)20-16-11-18-19(12-16)30-24(29)21(18)20/h2-10,16,18-21H,11-13H2,1H3,(H,25,27)/t16-,18+,19-,20+,21-/m1/s1
InChIKeyIUUSUCOOMUWMFQ-KPACCLEDSA-N
MW404.47 g/mol
LogP3.09
Rot. Bonds5

About (1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 50744726) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID50744726
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3)c1
InChIInChI=1S/C24H24N2O4/c1-26(13-14-6-3-2-4-7-14)23(28)15-8-5-9-17(10-15)25-22(27)20-16-11-18-19(12-16)30-24(29)21(18)20/h2-10,16,18-21H,11-13H2,1H3,(H,25,27)/t16-,18+,19-,20+,21-/m1/s1
InChIKeyIUUSUCOOMUWMFQ-KPACCLEDSA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23181326
(1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 46262594
(1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525475
(1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124756883
(1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 934437
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
(1S,3R,6R,7S,9S)-N-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 23181328
(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,3S,6R,7R,9R)-N-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7268947
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-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11894679

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 50744726) is (1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3)c1.
What is the InChIKey of (1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is IUUSUCOOMUWMFQ-KPACCLEDSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-26(13-14-6-3-2-4-7-14)23(28)15-8-5-9-17(10-15)25-22(27)20-16-11-18-19(12-16)30-24(29)21(18)20/h2-10,16,18-21H,11-13H2,1H3,(H,25,27)/t16-,18+,19-,20+,21-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R,9S)-N-[3-[benzyl(methyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 50744726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).