(4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile

C20H21N5O — CID 98441746

IUPAC(4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1ccc([C@@H]2[C@@H]3CN(C)CC[C@@H]3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C20H21N5O/c1-25-8-7-15-16(9-21)19(24)20(11-22,12-23)18(17(15)10-25)13-3-5-14(26-2)6-4-13/h3-6,15,17-18H,7-8,10,24H2,1-2H3/t15-,17-,18-/m1/s1
InChIKeyURHXXNDPZXGTAG-KBAYOESNSA-N
MW347.42 g/mol
LogP2.13
Rot. Bonds2

About (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile

(4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 98441746) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID98441746
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1ccc([C@@H]2[C@@H]3CN(C)CC[C@@H]3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C20H21N5O/c1-25-8-7-15-16(9-21)19(24)20(11-22,12-23)18(17(15)10-25)13-3-5-14(26-2)6-4-13/h3-6,15,17-18H,7-8,10,24H2,1-2H3/t15-,17-,18-/m1/s1
InChIKeyURHXXNDPZXGTAG-KBAYOESNSA-N
XLogP2.13
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile with MolForge

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Related Compounds

(4S,5S,6S)-2-amino-4,6-bis(4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,1,3-tricarbonitrile
CID 102392328
(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
(8R,8aS)-6-amino-2-ethyl-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6581266
(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92846524
(4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 102123342
(8R,8aR)-6-amino-2-methyl-8-(4-prop-2-enoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51697560
(6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile
CID 102396633
ethyl (8R,8aS)-6-amino-5,5,7-tricyano-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005822
(8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215423
3-(4-methoxyphenyl)-1-methylazetidine
CID 134399978
(8E)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5470908
5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
CID 4665815

Frequently Asked Questions

What is the IUPAC name of (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile (CID 98441746) is (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile is COc1ccc([C@@H]2[C@@H]3CN(C)CC[C@@H]3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is URHXXNDPZXGTAG-KBAYOESNSA-N. The full InChI is InChI=1S/C20H21N5O/c1-25-8-7-15-16(9-21)19(24)20(11-22,12-23)18(17(15)10-25)13-3-5-14(26-2)6-4-13/h3-6,15,17-18H,7-8,10,24H2,1-2H3/t15-,17-,18-/m1/s1.
What are the key properties of (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile?
(4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S,8aR)-6-amino-8-(4-methoxyphenyl)-2-methyl-1,3,4,4a,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 98441746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).