(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

C33H39N7O4 — CID 157013778

IUPAC(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
SMILESCc1c(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N2C3)cnn1-c1ccccn1
InChIInChI=1S/C33H39N7O4/c1-21-31(42)37-27(16-23-9-4-3-5-10-23)33(44)39-19-24-15-25(28(39)11-8-13-30(41)36-21)20-38(18-24)32(43)26-17-35-40(22(26)2)29-12-6-7-14-34-29/h3-7,9-10,12,14,17,21,24-25,27-28H,8,11,13,15-16,18-20H2,1-2H3,(H,36,41)(H,37,42)/t21-,24+,25-,27+,28+/m1/s1
InChIKeyIYTWMFNTQPKDFV-IAAUAWTHSA-N
MW597.72 g/mol
LogP2.28
Rot. Bonds4

About (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

(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 (PubChem CID 157013778) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157013778
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Name(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
SMILESCc1c(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N2C3)cnn1-c1ccccn1
InChIInChI=1S/C33H39N7O4/c1-21-31(42)37-27(16-23-9-4-3-5-10-23)33(44)39-19-24-15-25(28(39)11-8-13-30(41)36-21)20-38(18-24)32(43)26-17-35-40(22(26)2)29-12-6-7-14-34-29/h3-7,9-10,12,14,17,21,24-25,27-28H,8,11,13,15-16,18-20H2,1-2H3,(H,36,41)(H,37,42)/t21-,24+,25-,27+,28+/m1/s1
InChIKeyIYTWMFNTQPKDFV-IAAUAWTHSA-N
XLogP2.28
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 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-[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
(1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125434478
(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,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
(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,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,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
(3aS,6aR)-5-(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56902215
(2R)-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804806

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N2C3)cnn1-c1ccccn1.
What is the InChIKey of (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?
The InChIKey is IYTWMFNTQPKDFV-IAAUAWTHSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-21-31(42)37-27(16-23-9-4-3-5-10-23)33(44)39-19-24-15-25(28(39)11-8-13-30(41)36-21)20-38(18-24)32(43)26-17-35-40(22(26)2)29-12-6-7-14-34-29/h3-7,9-10,12,14,17,21,24-25,27-28H,8,11,13,15-16,18-20H2,1-2H3,(H,36,41)(H,37,42)/t21-,24+,25-,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 597.72 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157013778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).