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

C19H19N5S — CID 6949077

IUPAC(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)[C@@H](c2ccsc2)[C@@H]2CN(CCC)CC=C2C1(C#N)C#N
InChIInChI=1S/C19H19N5S/c1-2-5-24-6-3-16-15(9-24)17(13-4-7-25-10-13)14(8-20)18(23)19(16,11-21)12-22/h3-4,7,10,14-15,17,23H,2,5-6,9H2,1H3/b23-18+/t14-,15-,17-/m1/s1
InChIKeySUNONIKPRYHIKA-ZOKFASHYSA-N
MW349.46 g/mol
LogP3.31
Rot. Bonds3

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

(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile (PubChem CID 6949077) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is (7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
PubChem CID6949077
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)[C@@H](c2ccsc2)[C@@H]2CN(CCC)CC=C2C1(C#N)C#N
InChIInChI=1S/C19H19N5S/c1-2-5-24-6-3-16-15(9-24)17(13-4-7-25-10-13)14(8-20)18(23)19(16,11-21)12-22/h3-4,7,10,14-15,17,23H,2,5-6,9H2,1H3/b23-18+/t14-,15-,17-/m1/s1
InChIKeySUNONIKPRYHIKA-ZOKFASHYSA-N
XLogP3.31
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.31
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 74534931
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-2-ethyl-6-imino-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7307329
(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236410
methyl 4-[(7S,8S,8aR)-5,5,7-tricyano-6-imino-2-propan-2-yl-3,7,8,8a-tetrahydro-1H-isoquinolin-8-yl]benzoate
CID 7409161
(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307341
(4S,4aR,6R)-6-tert-butyl-4-(4-ethylphenyl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307348
(8R,8aR)-6-imino-2-propyl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237401
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11898426
(8R,8aS)-8-(2-chlorophenyl)-6-imino-2-propyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336528
(7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236394
(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236400
(3R,4S,4aS,6S)-6-tert-butyl-4-(5-chlorothiophen-2-yl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7236578

Frequently Asked Questions

What is the IUPAC name of (7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
The IUPAC name of (7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile (CID 6949077) is (7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile.
What is the SMILES notation for (7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
The canonical SMILES for (7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile is [H]/N=C1\[C@H](C#N)[C@@H](c2ccsc2)[C@@H]2CN(CCC)CC=C2C1(C#N)C#N.
What is the InChIKey of (7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
The InChIKey is SUNONIKPRYHIKA-ZOKFASHYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-2-5-24-6-3-16-15(9-24)17(13-4-7-25-10-13)14(8-20)18(23)19(16,11-21)12-22/h3-4,7,10,14-15,17,23H,2,5-6,9H2,1H3/b23-18+/t14-,15-,17-/m1/s1.
What are the key properties of (7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile?
(7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile has a molecular weight of 349.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,8aS)-6-imino-2-propyl-8-thiophen-3-yl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile is sourced from PubChem (CID 6949077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).