4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide

C20H22N4O3 — CID 124735430

IUPAC4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide
SMILESO=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]21)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O3/c25-20(22-17-9-13-8-16(17)15-3-1-2-14(13)15)12-4-5-18(19(10-12)24(26)27)23-7-6-21-11-23/h4-7,10-11,13-17H,1-3,8-9H2,(H,22,25)/t13-,14-,15+,16+,17-/m1/s1
InChIKeyNPRBXPWJZGHYOU-UHDSXZAQSA-N
MW366.42 g/mol
LogP3.34
Rot. Bonds4

About 4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide

4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide (PubChem CID 124735430) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide
PubChem CID124735430
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide
SMILESO=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]21)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O3/c25-20(22-17-9-13-8-16(17)15-3-1-2-14(13)15)12-4-5-18(19(10-12)24(26)27)23-7-6-21-11-23/h4-7,10-11,13-17H,1-3,8-9H2,(H,22,25)/t13-,14-,15+,16+,17-/m1/s1
InChIKeyNPRBXPWJZGHYOU-UHDSXZAQSA-N
XLogP3.34
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide?
The IUPAC name of 4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide (CID 124735430) is 4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide.
What is the SMILES notation for 4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide?
The canonical SMILES for 4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide is O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]21)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide?
The InChIKey is NPRBXPWJZGHYOU-UHDSXZAQSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-20(22-17-9-13-8-16(17)15-3-1-2-14(13)15)12-4-5-18(19(10-12)24(26)27)23-7-6-21-11-23/h4-7,10-11,13-17H,1-3,8-9H2,(H,22,25)/t13-,14-,15+,16+,17-/m1/s1.
What are the key properties of 4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide?
4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide has a molecular weight of 366.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide is sourced from PubChem (CID 124735430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).