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

C21H20ClN5 — CID 1040410

IUPAC(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccccc3Cl)[C@H]2C1
InChIInChI=1S/C21H20ClN5/c1-13(2)27-8-7-14-16(9-23)20(26)21(11-24,12-25)19(17(14)10-27)15-5-3-4-6-18(15)22/h3-7,13,17,19H,8,10,26H2,1-2H3/t17-,19-/m0/s1
InChIKeyILIQYWQMSHRTHR-HKUYNNGSSA-N
MW377.88 g/mol
LogP3.47
Rot. Bonds2

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

(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 1040410) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID1040410
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccccc3Cl)[C@H]2C1
InChIInChI=1S/C21H20ClN5/c1-13(2)27-8-7-14-16(9-23)20(26)21(11-24,12-25)19(17(14)10-27)15-5-3-4-6-18(15)22/h3-7,13,17,19H,8,10,26H2,1-2H3/t17-,19-/m0/s1
InChIKeyILIQYWQMSHRTHR-HKUYNNGSSA-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_A(56)', 'substructure': 'N/A'}

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Related Compounds

(8R,8aS)-6-amino-8-(4-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 28558986
6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3125807
(8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6566166
(8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51664788
(8aR)-6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 23007351
(8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215423
(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51522770
6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 126476312
(8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 56951908
(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-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51522786
(8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93050824

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 1040410) is (8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccccc3Cl)[C@H]2C1.
What is the InChIKey of (8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is ILIQYWQMSHRTHR-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-13(2)27-8-7-14-16(9-23)20(26)21(11-24,12-25)19(17(14)10-27)15-5-3-4-6-18(15)22/h3-7,13,17,19H,8,10,26H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-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)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 1040410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).