(5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C23H25N5 — CID 11903620

IUPAC(5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCN(Cc3ccccc3)C[C@@H]2[C@@H](CC(C)C)C1(C#N)C#N
InChIInChI=1S/C23H25N5/c1-16(2)10-21-20-13-28(12-17-6-4-3-5-7-17)9-8-18(20)19(11-24)22(27)23(21,14-25)15-26/h3-8,16,19-21,27H,9-10,12-13H2,1-2H3/b27-22+/t19-,20-,21+/m0/s1
InChIKeyQIVXVYOUTTUJBV-MNMFRKSOSA-N
MW371.49 g/mol
LogP3.91
Rot. Bonds4

About (5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

(5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 11903620) has the molecular formula C23H25N5 and a molecular weight of 371.49 g/mol. Its IUPAC name is (5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID11903620
Molecular FormulaC23H25N5
Molecular Weight371.49 g/mol
Exact Mass371.21
IUPAC Name(5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCN(Cc3ccccc3)C[C@@H]2[C@@H](CC(C)C)C1(C#N)C#N
InChIInChI=1S/C23H25N5/c1-16(2)10-21-20-13-28(12-17-6-4-3-5-7-17)9-8-18(20)19(11-24)22(27)23(21,14-25)15-26/h3-8,16,19-21,27H,9-10,12-13H2,1-2H3/b27-22+/t19-,20-,21+/m0/s1
InChIKeyQIVXVYOUTTUJBV-MNMFRKSOSA-N
XLogP3.91
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7182838
(8S,8aS)-2-acetyl-8-benzyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 6964977
(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336528
(8R,8aR)-8-(4-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241288
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099502
(8R,8aR)-6-imino-2-propyl-8-thiophen-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898454
(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
(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
(5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11861626

Frequently Asked Questions

What is the IUPAC name of (5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 11903620) is (5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCN(Cc3ccccc3)C[C@@H]2[C@@H](CC(C)C)C1(C#N)C#N.
What is the InChIKey of (5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is QIVXVYOUTTUJBV-MNMFRKSOSA-N. The full InChI is InChI=1S/C23H25N5/c1-16(2)10-21-20-13-28(12-17-6-4-3-5-7-17)9-8-18(20)19(11-24)22(27)23(21,14-25)15-26/h3-8,16,19-21,27H,9-10,12-13H2,1-2H3/b27-22+/t19-,20-,21+/m0/s1.
What are the key properties of (5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 371.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 11903620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).