(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

C36H44N6O4 — CID 157014104

IUPAC(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
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=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/C36H44N6O4/c1-23-30(25(3)42(39-23)29-13-8-5-9-14-29)19-34(44)40-20-27-17-28(22-40)32-15-10-16-33(43)37-24(2)35(45)38-31(36(46)41(32)21-27)18-26-11-6-4-7-12-26/h4-9,11-14,24,27-28,31-32H,10,15-22H2,1-3H3,(H,37,43)(H,38,45)/t24-,27+,28-,31+,32+/m1/s1
InChIKeyOTSGDQQHYNIOAT-JVNMFLMFSA-N
MW624.79 g/mol
LogP3.12
Rot. Bonds5

About (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

(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 (PubChem CID 157014104) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157014104
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC Name(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
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=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/C36H44N6O4/c1-23-30(25(3)42(39-23)29-13-8-5-9-14-29)19-34(44)40-20-27-17-28(22-40)32-15-10-16-33(43)37-24(2)35(45)38-31(36(46)41(32)21-27)18-26-11-6-4-7-12-26/h4-9,11-14,24,27-28,31-32H,10,15-22H2,1-3H3,(H,37,43)(H,38,45)/t24-,27+,28-,31+,32+/m1/s1
InChIKeyOTSGDQQHYNIOAT-JVNMFLMFSA-N
XLogP3.12
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-[(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
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
(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-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 32648600
(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
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(-c2ccccc2)c(C)c1CC(=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-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?
The InChIKey is OTSGDQQHYNIOAT-JVNMFLMFSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-23-30(25(3)42(39-23)29-13-8-5-9-14-29)19-34(44)40-20-27-17-28(22-40)32-15-10-16-33(43)37-24(2)35(45)38-31(36(46)41(32)21-27)18-26-11-6-4-7-12-26/h4-9,11-14,24,27-28,31-32H,10,15-22H2,1-3H3,(H,37,43)(H,38,45)/t24-,27+,28-,31+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.79 g/mol, XLogP of 3.12, 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-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 is sourced from PubChem (CID 157014104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).