(1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide

C21H27N3O2 — CID 171801410

IUPAC(1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
SMILESCC[C@@]12CC[C@](C(=O)Nc3ccc([C@H](C)n4ccnc4C)cc3)(CO1)C2
InChIInChI=1S/C21H27N3O2/c1-4-21-10-9-20(13-21,14-26-21)19(25)23-18-7-5-17(6-8-18)15(2)24-12-11-22-16(24)3/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,23,25)/t15-,20+,21-/m0/s1
InChIKeyCFMWTIAXTDOIEG-RVHYNSKXSA-N
MW353.47 g/mol
LogP4.09
Rot. Bonds5

About (1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide

(1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide (PubChem CID 171801410) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide.

Molecular Properties

Compound Name(1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
PubChem CID171801410
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide
SMILESCC[C@@]12CC[C@](C(=O)Nc3ccc([C@H](C)n4ccnc4C)cc3)(CO1)C2
InChIInChI=1S/C21H27N3O2/c1-4-21-10-9-20(13-21,14-26-21)19(25)23-18-7-5-17(6-8-18)15(2)24-12-11-22-16(24)3/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,23,25)/t15-,20+,21-/m0/s1
InChIKeyCFMWTIAXTDOIEG-RVHYNSKXSA-N
XLogP4.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
The IUPAC name of (1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide (CID 171801410) is (1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide.
What is the SMILES notation for (1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
The canonical SMILES for (1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide is CC[C@@]12CC[C@](C(=O)Nc3ccc([C@H](C)n4ccnc4C)cc3)(CO1)C2.
What is the InChIKey of (1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
The InChIKey is CFMWTIAXTDOIEG-RVHYNSKXSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-4-21-10-9-20(13-21,14-26-21)19(25)23-18-7-5-17(6-8-18)15(2)24-12-11-22-16(24)3/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,23,25)/t15-,20+,21-/m0/s1.
What are the key properties of (1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide?
(1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-ethyl-N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-2-oxabicyclo[2.2.1]heptane-4-carboxamide is sourced from PubChem (CID 171801410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).