(1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C30H29NO4 — CID 51442549

IUPAC(1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@H]3[C@@H]4C[C@@H]5[C@@H]3C(=O)O[C@@H]5C4)cc2)cc1
InChIInChI=1S/C30H29NO4/c1-30(2,19-6-4-3-5-7-19)20-8-12-22(13-9-20)34-23-14-10-21(11-15-23)31-28(32)26-18-16-24-25(17-18)35-29(33)27(24)26/h3-15,18,24-27H,16-17H2,1-2H3,(H,31,32)/t18-,24+,25-,26+,27+/m1/s1
InChIKeyYVYMOWYJDQXWCM-LGOTXMKKSA-N
MW467.57 g/mol
LogP5.94
Rot. Bonds6

About (1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 51442549) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is (1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID51442549
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name(1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@H]3[C@@H]4C[C@@H]5[C@@H]3C(=O)O[C@@H]5C4)cc2)cc1
InChIInChI=1S/C30H29NO4/c1-30(2,19-6-4-3-5-7-19)20-8-12-22(13-9-20)34-23-14-10-21(11-15-23)31-28(32)26-18-16-24-25(17-18)35-29(33)27(24)26/h3-15,18,24-27H,16-17H2,1-2H3,(H,31,32)/t18-,24+,25-,26+,27+/m1/s1
InChIKeyYVYMOWYJDQXWCM-LGOTXMKKSA-N
XLogP5.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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,9S)-N-(4-naphthalen-2-yloxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98226892
(1R,3S,6R,7S,9S)-N-[4-(4-bromophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726041
(1R,3S,6R,7R,9R)-N-[4-(4-chlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2221876
N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 3693224
(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
(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
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(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
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 51442549) is (1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is CC(C)(c1ccccc1)c1ccc(Oc2ccc(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,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is YVYMOWYJDQXWCM-LGOTXMKKSA-N. The full InChI is InChI=1S/C30H29NO4/c1-30(2,19-6-4-3-5-7-19)20-8-12-22(13-9-20)34-23-14-10-21(11-15-23)31-28(32)26-18-16-24-25(17-18)35-29(33)27(24)26/h3-15,18,24-27H,16-17H2,1-2H3,(H,31,32)/t18-,24+,25-,26+,27+/m1/s1.
What are the key properties of (1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7R,9S)-5-oxo-N-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 51442549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).