(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

C26H43N3O4 — CID 163335111

IUPAC(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
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(C(=O)[C@H]4CCCO4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C26H43N3O4/c1-17(2)21-10-9-18(3)12-25(31)29-15-19-13-20(22(29)6-4-8-24(30)27-21)16-28(14-19)26(32)23-7-5-11-33-23/h17-23H,4-16H2,1-3H3,(H,27,30)/t18-,19+,20+,21+,22+,23-/m1/s1
InChIKeyKQSWHVSDUXXNLU-DTILQVPTSA-N
MW461.65 g/mol
LogP2.97
Rot. Bonds2

About (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

(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 (PubChem CID 163335111) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163335111
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Name(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
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(C(=O)[C@H]4CCCO4)C3)[C@@H]2CCCC(=O)N1
InChIInChI=1S/C26H43N3O4/c1-17(2)21-10-9-18(3)12-25(31)29-15-19-13-20(22(29)6-4-8-24(30)27-21)16-28(14-19)26(32)23-7-5-11-33-23/h17-23H,4-16H2,1-3H3,(H,27,30)/t18-,19+,20+,21+,22+,23-/m1/s1
InChIKeyKQSWHVSDUXXNLU-DTILQVPTSA-N
XLogP2.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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CID 154822718
(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-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)-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-[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-[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
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(1S,2S,8S,11R,16R)-18-[(4-fluorophenyl)methylsulfonyl]-11-methyl-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335046
2-[(1S,2S,8S,11R,16S)-11-methyl-6,13-dioxo-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-18-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 155972048
(2R)-11-(cyclobutanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804361

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@@H](CN(C(=O)[C@H]4CCCO4)C3)[C@@H]2CCCC(=O)N1.
What is the InChIKey of (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?
The InChIKey is KQSWHVSDUXXNLU-DTILQVPTSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-17(2)21-10-9-18(3)12-25(31)29-15-19-13-20(22(29)6-4-8-24(30)27-21)16-28(14-19)26(32)23-7-5-11-33-23/h17-23H,4-16H2,1-3H3,(H,27,30)/t18-,19+,20+,21+,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.65 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163335111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).