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

C28H23N3O5 — CID 98365281

IUPAC(1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(Nc3ccc(OCc4ccccc4)cc3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C28H23N3O5/c32-27-25-18-6-7-19(14-18)26(25)28(33)30(27)21-10-13-23(24(15-21)31(34)35)29-20-8-11-22(12-9-20)36-16-17-4-2-1-3-5-17/h1-13,15,18-19,25-26,29H,14,16H2/t18-,19-,25-,26+/m0/s1
InChIKeyWQUNIKJDGWDRIG-QSCAOHDJSA-N
MW481.51 g/mol
LogP5.23
Rot. Bonds7

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

(1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98365281) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98365281
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name(1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(Nc3ccc(OCc4ccccc4)cc3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C28H23N3O5/c32-27-25-18-6-7-19(14-18)26(25)28(33)30(27)21-10-13-23(24(15-21)31(34)35)29-20-8-11-22(12-9-20)36-16-17-4-2-1-3-5-17/h1-13,15,18-19,25-26,29H,14,16H2/t18-,19-,25-,26+/m0/s1
InChIKeyWQUNIKJDGWDRIG-QSCAOHDJSA-N
XLogP5.23
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775270
4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 15992449
(3R)-1-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697616
(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,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
(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,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
(1S,2R,6S,7R)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51710985
(1R,2S,6S,7S)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110076
(1R,2R,6R,7R)-4-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775262
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500
(1R,2S,6R,7R)-4-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365356

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98365281) is (1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Nc3ccc(OCc4ccccc4)cc3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WQUNIKJDGWDRIG-QSCAOHDJSA-N. The full InChI is InChI=1S/C28H23N3O5/c32-27-25-18-6-7-19(14-18)26(25)28(33)30(27)21-10-13-23(24(15-21)31(34)35)29-20-8-11-22(12-9-20)36-16-17-4-2-1-3-5-17/h1-13,15,18-19,25-26,29H,14,16H2/t18-,19-,25-,26+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 481.51 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98365281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).