(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C24H38N6O3 — CID 155493297

IUPAC(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cn[nH]n4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C24H38N6O3/c1-15(2)19-8-7-16(3)9-23(32)30-13-17-10-18(21(30)5-4-6-22(31)26-19)14-29(12-17)24(33)20-11-25-28-27-20/h11,15-19,21H,4-10,12-14H2,1-3H3,(H,26,31)(H,25,27,28)/t16-,17+,18-,19+,21+/m1/s1
InChIKeyVOACXDRZNIXUJK-IYWGDAJJSA-N
MW458.61 g/mol
LogP2.22
Rot. Bonds2

About (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 155493297) has the molecular formula C24H38N6O3 and a molecular weight of 458.61 g/mol. Its IUPAC name is (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

Compound Name(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
PubChem CID155493297
Molecular FormulaC24H38N6O3
Molecular Weight458.61 g/mol
Exact Mass458.30
IUPAC Name(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cn[nH]n4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C24H38N6O3/c1-15(2)19-8-7-16(3)9-23(32)30-13-17-10-18(21(30)5-4-6-22(31)26-19)14-29(12-17)24(33)20-11-25-28-27-20/h11,15-19,21H,4-10,12-14H2,1-3H3,(H,26,31)(H,25,27,28)/t16-,17+,18-,19+,21+/m1/s1
InChIKeyVOACXDRZNIXUJK-IYWGDAJJSA-N
XLogP2.22
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione with MolForge

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Related Compounds

(1S,2S,8S,11R,16S)-11-methyl-18-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154924184
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(quinoxaline-2-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154823023
(1R,2S,8S,11R,16S)-18-(6-aminopyridine-3-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154818694
(1R,2S,8S,11R,16S)-11-methyl-18-(3-methylbutanoyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154822718
(1S,2S,8S,11R,16S)-11-methyl-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 155972078
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154821092
(1R,2S,8S,11R,16S)-11-methyl-18-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154819695
(1S,2S,8S,11R,16S)-11-methyl-18-[(2R)-oxolane-2-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335111
(1R,2S,8S,11R,16S)-18-(3H-benzimidazole-5-carbonyl)-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154822485
(1S,2S,8S,11R,16S)-11-methyl-18-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335052
(1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 154924260
(1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 155972131

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The IUPAC name of (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 155493297) is (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.
What is the SMILES notation for (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The canonical SMILES for (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cn[nH]n4)C3)[C@@H]2CCCC(=O)N1.
What is the InChIKey of (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The InChIKey is VOACXDRZNIXUJK-IYWGDAJJSA-N. The full InChI is InChI=1S/C24H38N6O3/c1-15(2)19-8-7-16(3)9-23(32)30-13-17-10-18(21(30)5-4-6-22(31)26-19)14-29(12-17)24(33)20-11-25-28-27-20/h11,15-19,21H,4-10,12-14H2,1-3H3,(H,26,31)(H,25,27,28)/t16-,17+,18-,19+,21+/m1/s1.
What are the key properties of (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 458.61 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-(2H-triazole-4-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 155493297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).