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

C18H23N5 — CID 11891710

IUPAC(5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCN(C(C)C)C[C@@H]2[C@@H](CCC)C1(C#N)C#N
InChIInChI=1S/C18H23N5/c1-4-5-16-15-9-23(12(2)3)7-6-13(15)14(8-19)17(22)18(16,10-20)11-21/h6,12,14-16,22H,4-5,7,9H2,1-3H3/b22-17+/t14-,15-,16+/m0/s1
InChIKeyINAISXCBCAYCCV-ZAPRUVKYSA-N
MW309.42 g/mol
LogP2.88
Rot. Bonds3

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

(5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 11891710) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is (5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID11891710
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name(5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCN(C(C)C)C[C@@H]2[C@@H](CCC)C1(C#N)C#N
InChIInChI=1S/C18H23N5/c1-4-5-16-15-9-23(12(2)3)7-6-13(15)14(8-19)17(22)18(16,10-20)11-21/h6,12,14-16,22H,4-5,7,9H2,1-3H3/b22-17+/t14-,15-,16+/m0/s1
InChIKeyINAISXCBCAYCCV-ZAPRUVKYSA-N
XLogP2.88
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.88
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'}

Analyze (5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(8S,8aR)-6-imino-2-propan-2-yl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11892339
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
(1S,4S,4aR,6R)-2-imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11870187
(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
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7103466
(8R,8aR)-8-(4-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7241288
(5S,8R,8aR)-2-benzyl-6-imino-8-(2-methylpropyl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11903620
(8R,8aR)-6-imino-2-propyl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237401
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 (5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 11891710) is (5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCN(C(C)C)C[C@@H]2[C@@H](CCC)C1(C#N)C#N.
What is the InChIKey of (5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is INAISXCBCAYCCV-ZAPRUVKYSA-N. The full InChI is InChI=1S/C18H23N5/c1-4-5-16-15-9-23(12(2)3)7-6-13(15)14(8-19)17(22)18(16,10-20)11-21/h6,12,14-16,22H,4-5,7,9H2,1-3H3/b22-17+/t14-,15-,16+/m0/s1.
What are the key properties of (5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 309.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,8aR)-6-imino-2-propan-2-yl-8-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 11891710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).