(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H23N3O4 — CID 98365257

IUPAC(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(NC3CCCCC3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H23N3O4/c25-20-18-12-6-7-13(10-12)19(18)21(26)23(20)15-8-9-16(17(11-15)24(27)28)22-14-4-2-1-3-5-14/h6-9,11-14,18-19,22H,1-5,10H2/t12-,13-,18-,19-/m0/s1
InChIKeyVFGJJURVHREMNF-OYUDYFSCSA-N
MW381.43 g/mol
LogP3.65
Rot. Bonds4

About (1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98365257) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98365257
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(NC3CCCCC3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H23N3O4/c25-20-18-12-6-7-13(10-12)19(18)21(26)23(20)15-8-9-16(17(11-15)24(27)28)22-14-4-2-1-3-5-14/h6-9,11-14,18-19,22H,1-5,10H2/t12-,13-,18-,19-/m0/s1
InChIKeyVFGJJURVHREMNF-OYUDYFSCSA-N
XLogP3.65
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775257
(1R,2R,6R,7R)-4-[4-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775356
(1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365011
(1R,2R,6R,7R)-4-[4-(2,3-dihydro-1H-inden-5-ylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775256
4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline
CID 162531108
(1R,2S,6S,7R)-4-[4-(3-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365219
(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
4-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5323407
N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline
CID 2894670
(1R,2S,6R,7R)-4-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365005
(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539647
4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 15992449

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98365257) is (1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(NC3CCCCC3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VFGJJURVHREMNF-OYUDYFSCSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20-18-12-6-7-13(10-12)19(18)21(26)23(20)15-8-9-16(17(11-15)24(27)28)22-14-4-2-1-3-5-14/h6-9,11-14,18-19,22H,1-5,10H2/t12-,13-,18-,19-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 381.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98365257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).