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

C30H28N2O4 — CID 23181326

IUPAC(1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C30H28N2O4/c33-28(26-22-15-24-25(16-22)36-30(35)27(24)26)31-23-13-7-12-21(14-23)29(34)32(17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-14,22,24-27H,15-18H2,(H,31,33)/t22-,24+,25+,26-,27+/m1/s1
InChIKeyAEYIGQXSKXFPDP-UOJUTNHLSA-N
MW480.56 g/mol
LogP4.67
Rot. Bonds7

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

(1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 23181326) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID23181326
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name(1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C30H28N2O4/c33-28(26-22-15-24-25(16-22)36-30(35)27(24)26)31-23-13-7-12-21(14-23)29(34)32(17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-14,22,24-27H,15-18H2,(H,31,33)/t22-,24+,25+,26-,27+/m1/s1
InChIKeyAEYIGQXSKXFPDP-UOJUTNHLSA-N
XLogP4.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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,3R,6S,7R,9R)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11881769
(1R,3S,6R,7R,9R)-N-(3-nitrophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 934437
(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
phenacyl 4-[[(1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 21174723
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531
(1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98188355
N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2980868

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 23181326) is (1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@H]3C2.
What is the InChIKey of (1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is AEYIGQXSKXFPDP-UOJUTNHLSA-N. The full InChI is InChI=1S/C30H28N2O4/c33-28(26-22-15-24-25(16-22)36-30(35)27(24)26)31-23-13-7-12-21(14-23)29(34)32(17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-14,22,24-27H,15-18H2,(H,31,33)/t22-,24+,25+,26-,27+/m1/s1.
What are the key properties of (1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 480.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,7R,9R)-N-[3-(dibenzylcarbamoyl)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 23181326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).