(4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile

C23H19N5O4 — CID 102392328

IUPAC(4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC)cc3)[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C23H19N5O4/c1-31-16-7-3-14(4-8-16)19-18(11-24)22(27)23(12-25,13-26)20(21(19)28(29)30)15-5-9-17(32-2)10-6-15/h3-10,19-21H,27H2,1-2H3/t19-,20+,21-/m0/s1
InChIKeyJGNVHGQLKVWGPC-HBMCJLEFSA-N
MW429.44 g/mol
LogP3.00
Rot. Bonds5

About (4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile

(4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile (PubChem CID 102392328) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is (4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
PubChem CID102392328
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name(4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC)cc3)[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C23H19N5O4/c1-31-16-7-3-14(4-8-16)19-18(11-24)22(27)23(12-25,13-26)20(21(19)28(29)30)15-5-9-17(32-2)10-6-15/h3-10,19-21H,27H2,1-2H3/t19-,20+,21-/m0/s1
InChIKeyJGNVHGQLKVWGPC-HBMCJLEFSA-N
XLogP3.00
TPSA158.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 102123342
(4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile
CID 98441746
(6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile
CID 102396633
1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
CID 177399806
(1S,2R,3R,9R)-5-amino-3-(4-methoxyphenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
CID 57149819
3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 86240008
(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 134832293
(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92846524
(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6581266
ethyl (8R,8aS)-6-amino-5,5,7-tricyano-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005822
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile?
The IUPAC name of (4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile (CID 102392328) is (4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for (4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile?
The canonical SMILES for (4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile is COc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC)cc3)[C@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile?
The InChIKey is JGNVHGQLKVWGPC-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-31-16-7-3-14(4-8-16)19-18(11-24)22(27)23(12-25,13-26)20(21(19)28(29)30)15-5-9-17(32-2)10-6-15/h3-10,19-21H,27H2,1-2H3/t19-,20+,21-/m0/s1.
What are the key properties of (4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile?
(4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile has a molecular weight of 429.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 102392328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).