4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide

C25H25N3O3 — CID 45267204

IUPAC4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide
SMILESO=C(Nc1cccc2cccnc12)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)CC1
InChIInChI=1S/C25H25N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-7,12,15-18,20-21H,8-11,13H2,(H,27,29)/t15?,16-,17+,18?,20-,21+
InChIKeyHWBJWUBGNFSNFM-FTRFVJLKSA-N
MW415.49 g/mol
LogP3.54
Rot. Bonds3

About 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide

4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide (PubChem CID 45267204) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide
PubChem CID45267204
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide
SMILESO=C(Nc1cccc2cccnc12)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)CC1
InChIInChI=1S/C25H25N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-7,12,15-18,20-21H,8-11,13H2,(H,27,29)/t15?,16-,17+,18?,20-,21+
InChIKeyHWBJWUBGNFSNFM-FTRFVJLKSA-N
XLogP3.54
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide (CID 45267204) is 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide is O=C(Nc1cccc2cccnc12)C1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)CC1.
What is the InChIKey of 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide?
The InChIKey is HWBJWUBGNFSNFM-FTRFVJLKSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-7,12,15-18,20-21H,8-11,13H2,(H,27,29)/t15?,16-,17+,18?,20-,21+.
What are the key properties of 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide?
4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 45267204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).