(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C21H20ClN5 — CID 7336528

IUPAC(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(CCC)C[C@H]2[C@@H](c2ccccc2Cl)C1(C#N)C#N
InChIInChI=1S/C21H20ClN5/c1-2-8-27-9-7-14-16(10-23)20(26)21(12-24,13-25)19(17(14)11-27)15-5-3-4-6-18(15)22/h3-7,16-17,19,26H,2,8-9,11H2,1H3/b26-20+/t16?,17-,19-/m1/s1
InChIKeyBPDDKJOIJORECZ-NTDQWOEUSA-N
MW377.88 g/mol
LogP3.90
Rot. Bonds3

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

(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 7336528) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is (8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID7336528
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCN(CCC)C[C@H]2[C@@H](c2ccccc2Cl)C1(C#N)C#N
InChIInChI=1S/C21H20ClN5/c1-2-8-27-9-7-14-16(10-23)20(26)21(12-24,13-25)19(17(14)11-27)15-5-3-4-6-18(15)22/h3-7,16-17,19,26H,2,8-9,11H2,1H3/b26-20+/t16?,17-,19-/m1/s1
InChIKeyBPDDKJOIJORECZ-NTDQWOEUSA-N
XLogP3.90
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.90
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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Related Compounds

8-(2-chlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78428225
(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-propyl-8-thiophen-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898454
(8R,8aR)-6-imino-2-propyl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237401
(8R,8aR)-8-(2,3-dichlorophenyl)-6-imino-2-methyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336515
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898426
(8R,8aR)-8-(6-chloro-1,3-benzodioxol-5-yl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11899546
2-[4-[(8R,8aS)-5,7,7-tricyano-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinolin-8-yl]phenoxy]acetamide
CID 7236521
(8S,8aS)-8-(2,4-difluorophenyl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336537
2-ethyl-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78424332
(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

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 7336528) is (8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCN(CCC)C[C@H]2[C@@H](c2ccccc2Cl)C1(C#N)C#N.
What is the InChIKey of (8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is BPDDKJOIJORECZ-NTDQWOEUSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-2-8-27-9-7-14-16(10-23)20(26)21(12-24,13-25)19(17(14)11-27)15-5-3-4-6-18(15)22/h3-7,16-17,19,26H,2,8-9,11H2,1H3/b26-20+/t16?,17-,19-/m1/s1.
What are the key properties of (8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 377.88 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 7336528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).