(1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C21H27NO3 — CID 23605812

IUPAC(1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCCCN(C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H27NO3/c1-5-6-22(19-12(3)7-11(2)8-13(19)4)20(23)17-14-9-15-16(10-14)25-21(24)18(15)17/h7-8,14-18H,5-6,9-10H2,1-4H3/t14-,15+,16-,17+,18-/m1/s1
InChIKeyNSTKVCSLQFWHIP-MDMSPXHWSA-N
MW341.45 g/mol
LogP3.55
Rot. Bonds4

About (1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 23605812) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID23605812
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCCCN(C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H27NO3/c1-5-6-22(19-12(3)7-11(2)8-13(19)4)20(23)17-14-9-15-16(10-14)25-21(24)18(15)17/h7-8,14-18H,5-6,9-10H2,1-4H3/t14-,15+,16-,17+,18-/m1/s1
InChIKeyNSTKVCSLQFWHIP-MDMSPXHWSA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 23605812) is (1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is CCCN(C(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@@H]3C2)c1c(C)cc(C)cc1C.
What is the InChIKey of (1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is NSTKVCSLQFWHIP-MDMSPXHWSA-N. The full InChI is InChI=1S/C21H27NO3/c1-5-6-22(19-12(3)7-11(2)8-13(19)4)20(23)17-14-9-15-16(10-14)25-21(24)18(15)17/h7-8,14-18H,5-6,9-10H2,1-4H3/t14-,15+,16-,17+,18-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R,9S)-5-oxo-N-propyl-N-(2,4,6-trimethylphenyl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 23605812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).