(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

C30H41N5O3 — CID 154823023

IUPAC(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
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cnc5ccccc5n4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C30H41N5O3/c1-19(2)23-12-11-20(3)13-29(37)35-17-21-14-22(27(35)9-6-10-28(36)33-23)18-34(16-21)30(38)26-15-31-24-7-4-5-8-25(24)32-26/h4-5,7-8,15,19-23,27H,6,9-14,16-18H2,1-3H3,(H,33,36)/t20-,21+,22-,23+,27+/m1/s1
InChIKeySCIQEDIVSSONGL-ZKWJSJOJSA-N
MW519.69 g/mol
LogP4.05
Rot. Bonds2

About (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

(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 (PubChem CID 154823023) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154823023
Molecular FormulaC30H41N5O3
Molecular Weight519.69 g/mol
Exact Mass519.32
IUPAC Name(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
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cnc5ccccc5n4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C30H41N5O3/c1-19(2)23-12-11-20(3)13-29(37)35-17-21-14-22(27(35)9-6-10-28(36)33-23)18-34(16-21)30(38)26-15-31-24-7-4-5-8-25(24)32-26/h4-5,7-8,15,19-23,27H,6,9-14,16-18H2,1-3H3,(H,33,36)/t20-,21+,22-,23+,27+/m1/s1
InChIKeySCIQEDIVSSONGL-ZKWJSJOJSA-N
XLogP4.05
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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-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)-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-[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
(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-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
(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-[(2R)-oxolane-2-carbonyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335111
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cnc5ccccc5n4)C3)[C@@H]2CCCC(=O)N1.
What is the InChIKey of (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?
The InChIKey is SCIQEDIVSSONGL-ZKWJSJOJSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-19(2)23-12-11-20(3)13-29(37)35-17-21-14-22(27(35)9-6-10-28(36)33-23)18-34(16-21)30(38)26-15-31-24-7-4-5-8-25(24)32-26/h4-5,7-8,15,19-23,27H,6,9-14,16-18H2,1-3H3,(H,33,36)/t20-,21+,22-,23+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.69 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 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-(quinoxaline-2-carbonyl)-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 154823023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).