(1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

C22H27N3O3 — CID 70694229

IUPAC(1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C22H27N3O3/c26-22-16(12-15-4-1-6-18(13-15)25(27)28)8-9-20-19-7-3-11-23-10-2-5-17(21(19)23)14-24(20)22/h1,4,6,12-13,17,19-21H,2-3,5,7-11,14H2/b16-12+/t17-,19+,20+,21-/m0/s1
InChIKeyOIFYUODREQGFRG-BAGUCIKASA-N
MW381.48 g/mol
LogP3.47
Rot. Bonds2

About (1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one

(1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (PubChem CID 70694229) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.

Molecular Properties

Compound Name(1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
PubChem CID70694229
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C22H27N3O3/c26-22-16(12-15-4-1-6-18(13-15)25(27)28)8-9-20-19-7-3-11-23-10-2-5-17(21(19)23)14-24(20)22/h1,4,6,12-13,17,19-21H,2-3,5,7-11,14H2/b16-12+/t17-,19+,20+,21-/m0/s1
InChIKeyOIFYUODREQGFRG-BAGUCIKASA-N
XLogP3.47
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The IUPAC name of (1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one (CID 70694229) is (1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one.
What is the SMILES notation for (1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The canonical SMILES for (1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34.
What is the InChIKey of (1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
The InChIKey is OIFYUODREQGFRG-BAGUCIKASA-N. The full InChI is InChI=1S/C22H27N3O3/c26-22-16(12-15-4-1-6-18(13-15)25(27)28)8-9-20-19-7-3-11-23-10-2-5-17(21(19)23)14-24(20)22/h1,4,6,12-13,17,19-21H,2-3,5,7-11,14H2/b16-12+/t17-,19+,20+,21-/m0/s1.
What are the key properties of (1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one?
(1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one has a molecular weight of 381.48 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5E,9S,17S)-5-[(3-nitrophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one is sourced from PubChem (CID 70694229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).