(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione

C35H41N5O5 — CID 157011329

IUPAC(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
SMILESCc1oc(-c2ccccc2)nc1CC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C2
InChIInChI=1S/C35H41N5O5/c1-22-33(43)37-29(17-24-10-5-3-6-11-24)35(44)40-20-25-16-27(30(40)14-9-15-31(41)36-22)21-39(19-25)32(42)18-28-23(2)45-34(38-28)26-12-7-4-8-13-26/h3-8,10-13,22,25,27,29-30H,9,14-21H2,1-2H3,(H,36,41)(H,37,43)/t22-,25+,27-,29+,30+/m1/s1
InChIKeyRINOZMDHMMYUDF-GHXPEJJHSA-N
MW611.74 g/mol
LogP3.28
Rot. Bonds5

About (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione

(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (PubChem CID 157011329) has the molecular formula C35H41N5O5 and a molecular weight of 611.74 g/mol. Its IUPAC name is (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.

Molecular Properties

Compound Name(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
PubChem CID157011329
Molecular FormulaC35H41N5O5
Molecular Weight611.74 g/mol
Exact Mass611.31
IUPAC Name(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
SMILESCc1oc(-c2ccccc2)nc1CC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C2
InChIInChI=1S/C35H41N5O5/c1-22-33(43)37-29(17-24-10-5-3-6-11-24)35(44)40-20-25-16-27(30(40)14-9-15-31(41)36-22)21-39(19-25)32(42)18-28-23(2)45-34(38-28)26-12-7-4-8-13-26/h3-8,10-13,22,25,27,29-30H,9,14-21H2,1-2H3,(H,36,41)(H,37,43)/t22-,25+,27-,29+,30+/m1/s1
InChIKeyRINOZMDHMMYUDF-GHXPEJJHSA-N
XLogP3.28
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione with MolForge

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Related Compounds

(1R,2S,8R,11S,15S)-11-benzyl-17-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157014104
(1R,2S,8R,11S,15S)-11,17-dibenzyl-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157015562
(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013778
(3aS,6aS)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154570959
(1R,2S,8S,11R,15S)-17-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157015895
(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 163312986
(1R,2S,8R,11S,15R)-11-benzyl-17-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-8-methyl-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157015161
(1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013556
(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(1H-pyrrole-2-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157014776
1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167546
(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridine-3-carbonyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013348
1-(4-aminopiperidin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 119374953

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
The IUPAC name of (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione (CID 157011329) is (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione.
What is the SMILES notation for (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
The canonical SMILES for (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is Cc1oc(-c2ccccc2)nc1CC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C2.
What is the InChIKey of (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
The InChIKey is RINOZMDHMMYUDF-GHXPEJJHSA-N. The full InChI is InChI=1S/C35H41N5O5/c1-22-33(43)37-29(17-24-10-5-3-6-11-24)35(44)40-20-25-16-27(30(40)14-9-15-31(41)36-22)21-39(19-25)32(42)18-28-23(2)45-34(38-28)26-12-7-4-8-13-26/h3-8,10-13,22,25,27,29-30H,9,14-21H2,1-2H3,(H,36,41)(H,37,43)/t22-,25+,27-,29+,30+/m1/s1.
What are the key properties of (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione?
(1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione has a molecular weight of 611.74 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,11S,15S)-11-benzyl-8-methyl-17-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione is sourced from PubChem (CID 157011329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).