(8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H20IN5 — CID 6548548

IUPAC(8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(I)c3)[C@H]2C1
InChIInChI=1S/C21H20IN5/c1-2-7-27-8-6-16-17(10-23)20(26)21(12-24,13-25)19(18(16)11-27)14-4-3-5-15(22)9-14/h3-6,9,18-19H,2,7-8,11,26H2,1H3/t18-,19+/m0/s1
InChIKeyLYFZBIWOFJRIPT-RBUKOAKNSA-N
MW469.33 g/mol
LogP3.43
Rot. Bonds3

About (8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 6548548) has the molecular formula C21H20IN5 and a molecular weight of 469.33 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID6548548
Molecular FormulaC21H20IN5
Molecular Weight469.33 g/mol
Exact Mass469.08
IUPAC Name(8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(I)c3)[C@H]2C1
InChIInChI=1S/C21H20IN5/c1-2-7-27-8-6-16-17(10-23)20(26)21(12-24,13-25)19(18(16)11-27)14-4-3-5-15(22)9-14/h3-6,9,18-19H,2,7-8,11,26H2,1H3/t18-,19+/m0/s1
InChIKeyLYFZBIWOFJRIPT-RBUKOAKNSA-N
XLogP3.43
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8S,8aS)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1039766
(8S,8aS)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51527879
(8R,8aR)-6-amino-8-(4-chlorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403429
(8R,8aR)-6-amino-8-(2-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6558666
(8R,8aR)-6-amino-2-propyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 902368
(8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51403427
6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 4663234
(8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1039767
(8S,8aR)-6-amino-2-propyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 911906
(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93048902
(8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51667336
(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51443660

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 6548548) is (8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(I)c3)[C@H]2C1.
What is the InChIKey of (8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is LYFZBIWOFJRIPT-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H20IN5/c1-2-7-27-8-6-16-17(10-23)20(26)21(12-24,13-25)19(18(16)11-27)14-4-3-5-15(22)9-14/h3-6,9,18-19H,2,7-8,11,26H2,1H3/t18-,19+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 469.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-6-amino-8-(3-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6548548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).