(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

C36H45N5O5 — CID 157015895

IUPAC(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
SMILESCOc1ccc(-c2nc(CN3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@@H](CCc5ccccc5)C(=O)N[C@H](C)C(=O)N3C4)c(C)o2)cc1
InChIInChI=1S/C36H45N5O5/c1-23-36(44)41-20-26-18-28(21-40(19-26)22-31-24(2)46-35(39-31)27-13-15-29(45-3)16-14-27)32(41)10-7-11-33(42)38-30(34(43)37-23)17-12-25-8-5-4-6-9-25/h4-6,8-9,13-16,23,26,28,30,32H,7,10-12,17-22H2,1-3H3,(H,37,43)(H,38,42)/t23-,26+,28-,30+,32+/m1/s1
InChIKeyDAEMBTJMSZGBOJ-ONVSWFKDSA-N
MW627.79 g/mol
LogP4.11
Rot. Bonds7

About (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

(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 (PubChem CID 157015895) has the molecular formula C36H45N5O5 and a molecular weight of 627.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157015895
Molecular FormulaC36H45N5O5
Molecular Weight627.79 g/mol
Exact Mass627.34
IUPAC Name(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
SMILESCOc1ccc(-c2nc(CN3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@@H](CCc5ccccc5)C(=O)N[C@H](C)C(=O)N3C4)c(C)o2)cc1
InChIInChI=1S/C36H45N5O5/c1-23-36(44)41-20-26-18-28(21-40(19-26)22-31-24(2)46-35(39-31)27-13-15-29(45-3)16-14-27)32(41)10-7-11-33(42)38-30(34(43)37-23)17-12-25-8-5-4-6-9-25/h4-6,8-9,13-16,23,26,28,30,32H,7,10-12,17-22H2,1-3H3,(H,37,43)(H,38,42)/t23-,26+,28-,30+,32+/m1/s1
InChIKeyDAEMBTJMSZGBOJ-ONVSWFKDSA-N
XLogP4.11
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.79
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(1R,2S,8S,11R,15S)-11-methyl-8-(2-phenylethyl)-17-(pyridin-2-ylmethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013447
(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
(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
(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
(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
1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 20859767
1-cyclohexyl-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 42455514
(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
[1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51426678
2-(4-methoxyphenyl)-5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-oxazole
CID 53004330
(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
cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate
CID 58977714

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2nc(CN3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@@H](CCc5ccccc5)C(=O)N[C@H](C)C(=O)N3C4)c(C)o2)cc1.
What is the InChIKey of (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?
The InChIKey is DAEMBTJMSZGBOJ-ONVSWFKDSA-N. The full InChI is InChI=1S/C36H45N5O5/c1-23-36(44)41-20-26-18-28(21-40(19-26)22-31-24(2)46-35(39-31)27-13-15-29(45-3)16-14-27)32(41)10-7-11-33(42)38-30(34(43)37-23)17-12-25-8-5-4-6-9-25/h4-6,8-9,13-16,23,26,28,30,32H,7,10-12,17-22H2,1-3H3,(H,37,43)(H,38,42)/t23-,26+,28-,30+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.79 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157015895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).