(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C22H23N5O — CID 7103466

IUPAC(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C(C)C)C[C@H]2[C@H](c2cccc(OC)c2)C1(C#N)C#N
InChIInChI=1S/C22H23N5O/c1-14(2)27-8-7-17-18(10-23)21(26)22(12-24,13-25)20(19(17)11-27)15-5-4-6-16(9-15)28-3/h4-7,9,14,18-20,26H,8,11H2,1-3H3/b26-21+/t18?,19-,20+/m1/s1
InChIKeyMNWHOTULEBSDCZ-MUQBHFMTSA-N
MW373.46 g/mol
LogP3.25
Rot. Bonds3

About (8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 7103466) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is (8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID7103466
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(C(C)C)C[C@H]2[C@H](c2cccc(OC)c2)C1(C#N)C#N
InChIInChI=1S/C22H23N5O/c1-14(2)27-8-7-17-18(10-23)21(26)22(12-24,13-25)20(19(17)11-27)15-5-4-6-16(9-15)28-3/h4-7,9,14,18-20,26H,8,11H2,1-3H3/b26-21+/t18?,19-,20+/m1/s1
InChIKeyMNWHOTULEBSDCZ-MUQBHFMTSA-N
XLogP3.25
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898426
6-imino-2-propan-2-yl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 73135821
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7103465
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333
(8S,8aS)-6-imino-2-propan-2-yl-8-thiophen-3-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7091911
(8S,8aS)-8-(2,4-difluorophenyl)-6-imino-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7113741
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898425
(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
(8S,8aS)-8-(2,4-dimethoxyphenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7309577
(5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11891710
ethyl (8S,8aS)-5,7,7-tricyano-8-(3-hydroxyphenyl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7236239

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 7103466) is (8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCN(C(C)C)C[C@H]2[C@H](c2cccc(OC)c2)C1(C#N)C#N.
What is the InChIKey of (8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is MNWHOTULEBSDCZ-MUQBHFMTSA-N. The full InChI is InChI=1S/C22H23N5O/c1-14(2)27-8-7-17-18(10-23)21(26)22(12-24,13-25)20(19(17)11-27)15-5-4-6-16(9-15)28-3/h4-7,9,14,18-20,26H,8,11H2,1-3H3/b26-21+/t18?,19-,20+/m1/s1.
What are the key properties of (8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 373.46 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 7103466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).