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

C22H19N3O4 — CID 98365011

IUPAC(1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(Nc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O4/c1-12-2-6-15(7-3-12)23-17-9-8-16(11-18(17)25(28)29)24-21(26)19-13-4-5-14(10-13)20(19)22(24)27/h2-9,11,13-14,19-20,23H,10H2,1H3/t13-,14-,19-,20+/m0/s1
InChIKeyGNXVQLVAAIXFGP-WZBLMQSHSA-N
MW389.41 g/mol
LogP3.96
Rot. Bonds4

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

(1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98365011) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98365011
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(Nc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O4/c1-12-2-6-15(7-3-12)23-17-9-8-16(11-18(17)25(28)29)24-21(26)19-13-4-5-14(10-13)20(19)22(24)27/h2-9,11,13-14,19-20,23H,10H2,1H3/t13-,14-,19-,20+/m0/s1
InChIKeyGNXVQLVAAIXFGP-WZBLMQSHSA-N
XLogP3.96
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.96
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,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
(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
(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
(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,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,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,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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (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) is (1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(Nc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GNXVQLVAAIXFGP-WZBLMQSHSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-12-2-6-15(7-3-12)23-17-9-8-16(11-18(17)25(28)29)24-21(26)19-13-4-5-14(10-13)20(19)22(24)27/h2-9,11,13-14,19-20,23H,10H2,1H3/t13-,14-,19-,20+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 389.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98365011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).