(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

C23H27N3O4 — CID 124775356

IUPAC(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
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O4/c1-12-4-3-5-17(13(12)2)24-18-9-8-16(11-19(18)26(29)30)25-22(27)20-14-6-7-15(10-14)21(20)23(25)28/h6-9,11-15,17,20-21,24H,3-5,10H2,1-2H3/t12-,13-,14+,15+,17+,20-,21-/m1/s1
InChIKeyOVYYFDTYQHEDQW-YWWJLTCMSA-N
MW409.49 g/mol
LogP4.14
Rot. Bonds4

About (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

(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 (PubChem CID 124775356) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124775356
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(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
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27N3O4/c1-12-4-3-5-17(13(12)2)24-18-9-8-16(11-19(18)26(29)30)25-22(27)20-14-6-7-15(10-14)21(20)23(25)28/h6-9,11-15,17,20-21,24H,3-5,10H2,1-2H3/t12-,13-,14+,15+,17+,20-,21-/m1/s1
InChIKeyOVYYFDTYQHEDQW-YWWJLTCMSA-N
XLogP4.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.14
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'}

Analyze (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 with MolForge

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Related Compounds

(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365257
(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,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365011
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
(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
(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
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
(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-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5080305
(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
4-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5323407

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H](C)CCC[C@@H]1Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-].
What is the InChIKey of (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?
The InChIKey is OVYYFDTYQHEDQW-YWWJLTCMSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-12-4-3-5-17(13(12)2)24-18-9-8-16(11-19(18)26(29)30)25-22(27)20-14-6-7-15(10-14)21(20)23(25)28/h6-9,11-15,17,20-21,24H,3-5,10H2,1-2H3/t12-,13-,14+,15+,17+,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.49 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124775356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).