(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

C30H38N4O3 — CID 157015562

IUPAC(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
SMILESC[C@H]1NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4ccccc4)C3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H38N4O3/c1-21-29(36)32-26(16-22-9-4-2-5-10-22)30(37)34-19-24-15-25(27(34)13-8-14-28(35)31-21)20-33(18-24)17-23-11-6-3-7-12-23/h2-7,9-12,21,24-27H,8,13-20H2,1H3,(H,31,35)(H,32,36)/t21-,24+,25-,26+,27+/m1/s1
InChIKeyZMWDMVCKOKJTHL-LFOFZZIDSA-N
MW502.66 g/mol
LogP2.75
Rot. Bonds4

About (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

(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 (PubChem CID 157015562) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157015562
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Name(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
SMILESC[C@H]1NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4ccccc4)C3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H38N4O3/c1-21-29(36)32-26(16-22-9-4-2-5-10-22)30(37)34-19-24-15-25(27(34)13-8-14-28(35)31-21)20-33(18-24)17-23-11-6-3-7-12-23/h2-7,9-12,21,24-27H,8,13-20H2,1H3,(H,31,35)(H,32,36)/t21-,24+,25-,26+,27+/m1/s1
InChIKeyZMWDMVCKOKJTHL-LFOFZZIDSA-N
XLogP2.75
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,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-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-(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-(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
3-benzyl-1-(2-methylcyclopropyl)-1,4-diazepane-2,5-dione
CID 64969237
(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,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
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4ccccc4)C3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is ZMWDMVCKOKJTHL-LFOFZZIDSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-21-29(36)32-26(16-22-9-4-2-5-10-22)30(37)34-19-24-15-25(27(34)13-8-14-28(35)31-21)20-33(18-24)17-23-11-6-3-7-12-23/h2-7,9-12,21,24-27H,8,13-20H2,1H3,(H,31,35)(H,32,36)/t21-,24+,25-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.66 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157015562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).