(1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C20H26N4O3 — CID 171991981

IUPAC(1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@@H](CN(CC(=O)Nc3ccccc3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H26N4O3/c21-20(27)19-14-9-13(16-7-4-8-18(26)24(16)19)10-23(11-14)12-17(25)22-15-5-2-1-3-6-15/h1-3,5-6,13-14,16,19H,4,7-12H2,(H2,21,27)(H,22,25)/t13-,14+,16-,19+/m0/s1
InChIKeyFWSPUPSOWQHGMD-QMYADUOMSA-N
MW370.45 g/mol
LogP0.81
Rot. Bonds4

About (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171991981) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171991981
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@@H](CN(CC(=O)Nc3ccccc3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H26N4O3/c21-20(27)19-14-9-13(16-7-4-8-18(26)24(16)19)10-23(11-14)12-17(25)22-15-5-2-1-3-6-15/h1-3,5-6,13-14,16,19H,4,7-12H2,(H2,21,27)(H,22,25)/t13-,14+,16-,19+/m0/s1
InChIKeyFWSPUPSOWQHGMD-QMYADUOMSA-N
XLogP0.81
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Related Compounds

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CID 91828868
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
2-(3-amino-4-methylpyrrolidin-1-yl)-N-phenylacetamide
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2-(4-hydroxypiperidin-1-yl)-N-phenylacetamide
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2-[3-(fluoromethyl)piperidin-1-yl]-N-phenylacetamide
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2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(3-methylphenyl)acetamide
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2-[4-(2-adamantylamino)piperidin-1-yl]-N-phenylacetamide
CID 112823323
(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992027

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171991981) is (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is NC(=O)[C@H]1[C@@H]2C[C@@H](CN(CC(=O)Nc3ccccc3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is FWSPUPSOWQHGMD-QMYADUOMSA-N. The full InChI is InChI=1S/C20H26N4O3/c21-20(27)19-14-9-13(16-7-4-8-18(26)24(16)19)10-23(11-14)12-17(25)22-15-5-2-1-3-6-15/h1-3,5-6,13-14,16,19H,4,7-12H2,(H2,21,27)(H,22,25)/t13-,14+,16-,19+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171991981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).