(8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile

C21H20ClN5 — CID 1222659

IUPAC(8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile
SMILESCC(C)N1CC=C2[C@H](C1)[C@@H](c1ccccc1Cl)C(N)=C(C#N)C2(C#N)C#N
InChIInChI=1S/C21H20ClN5/c1-13(2)27-8-7-16-15(10-27)19(14-5-3-4-6-18(14)22)20(26)17(9-23)21(16,11-24)12-25/h3-7,13,15,19H,8,10,26H2,1-2H3/t15-,19+/m0/s1
InChIKeyZEGQZSZKEBETKS-HNAYVOBHSA-N
MW377.88 g/mol
LogP3.47
Rot. Bonds2

About (8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile

(8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile (PubChem CID 1222659) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is (8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile
PubChem CID1222659
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name(8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile
SMILESCC(C)N1CC=C2[C@H](C1)[C@@H](c1ccccc1Cl)C(N)=C(C#N)C2(C#N)C#N
InChIInChI=1S/C21H20ClN5/c1-13(2)27-8-7-16-15(10-27)19(14-5-3-4-6-18(14)22)20(26)17(9-23)21(16,11-24)12-25/h3-7,13,15,19H,8,10,26H2,1-2H3/t15-,19+/m0/s1
InChIKeyZEGQZSZKEBETKS-HNAYVOBHSA-N
XLogP3.47
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_B(4)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51665430
6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 3156163
(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1040410
(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 845750
(8R,8aS)-6-amino-2-methyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 1261726
3-(2-chlorophenyl)-1-propan-2-ylazetidine
CID 167307066
(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51667347
(8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51664788
(8R,8aS)-6-amino-8-(4-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 28558986
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
(8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1002447
(8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6566166

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile?
The IUPAC name of (8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile (CID 1222659) is (8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile?
The canonical SMILES for (8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile is CC(C)N1CC=C2[C@H](C1)[C@@H](c1ccccc1Cl)C(N)=C(C#N)C2(C#N)C#N.
What is the InChIKey of (8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile?
The InChIKey is ZEGQZSZKEBETKS-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-13(2)27-8-7-16-15(10-27)19(14-5-3-4-6-18(14)22)20(26)17(9-23)21(16,11-24)12-25/h3-7,13,15,19H,8,10,26H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of (8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile?
(8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile has a molecular weight of 377.88 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile is sourced from PubChem (CID 1222659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).