(1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C25H25NO5 — CID 28875251

IUPAC(1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(C(=O)[C@H](C)Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@H]5[C@@H]3C(=O)O[C@H]5C4)cc2)cc1
InChIInChI=1S/C25H25NO5/c1-13-3-5-15(6-4-13)23(27)14(2)30-18-9-7-17(8-10-18)26-24(28)21-16-11-19-20(12-16)31-25(29)22(19)21/h3-10,14,16,19-22H,11-12H2,1-2H3,(H,26,28)/t14-,16-,19+,20-,21+,22-/m0/s1
InChIKeyCUTVFQBBMABSOB-HVDSKTGXSA-N
MW419.48 g/mol
LogP3.78
Rot. Bonds6

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

(1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 28875251) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID28875251
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(C(=O)[C@H](C)Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@H]5[C@@H]3C(=O)O[C@H]5C4)cc2)cc1
InChIInChI=1S/C25H25NO5/c1-13-3-5-15(6-4-13)23(27)14(2)30-18-9-7-17(8-10-18)26-24(28)21-16-11-19-20(12-16)31-25(29)22(19)21/h3-10,14,16,19-22H,11-12H2,1-2H3,(H,26,28)/t14-,16-,19+,20-,21+,22-/m0/s1
InChIKeyCUTVFQBBMABSOB-HVDSKTGXSA-N
XLogP3.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1R,3R,6R,7R,9R)-N-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124721865
propan-2-yl 4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)amino]benzoate
CID 2965829
propan-2-yl 4-[[(1S,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 98185675
propan-2-yl 4-[[(1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 11881811
(1R,3R,6S,7R,9S)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11904346
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
ethyl 4-[[(1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 51704920
(1R,3S,6R,7S,9S)-N-[4-(4-bromophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726041
(1S,3S,6S,7R,9S)-N-(4-iodophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525375
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 28875251) is (1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1ccc(C(=O)[C@H](C)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 (1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is CUTVFQBBMABSOB-HVDSKTGXSA-N. The full InChI is InChI=1S/C25H25NO5/c1-13-3-5-15(6-4-13)23(27)14(2)30-18-9-7-17(8-10-18)26-24(28)21-16-11-19-20(12-16)31-25(29)22(19)21/h3-10,14,16,19-22H,11-12H2,1-2H3,(H,26,28)/t14-,16-,19+,20-,21+,22-/m0/s1.
What are the key properties of (1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,7S,9R)-N-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 28875251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).