methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate

C24H28N4O2 — CID 6553702

IUPACmethyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate
SMILESCCCN1CC=C2C(C#N)(C#N)C(N)=C(C)[C@H](c3ccc(C(=O)OC)cc3)[C@@]2(C)C1
InChIInChI=1S/C24H28N4O2/c1-5-11-28-12-10-19-23(3,15-28)20(16(2)21(27)24(19,13-25)14-26)17-6-8-18(9-7-17)22(29)30-4/h6-10,20H,5,11-12,15,27H2,1-4H3/t20-,23+/m1/s1
InChIKeyRSYRKAJCZMSMRF-OFNKIYASSA-N
MW404.51 g/mol
LogP3.49
Rot. Bonds4

About methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate

methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate (PubChem CID 6553702) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate
PubChem CID6553702
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Namemethyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate
SMILESCCCN1CC=C2C(C#N)(C#N)C(N)=C(C)[C@H](c3ccc(C(=O)OC)cc3)[C@@]2(C)C1
InChIInChI=1S/C24H28N4O2/c1-5-11-28-12-10-19-23(3,15-28)20(16(2)21(27)24(19,13-25)14-26)17-6-8-18(9-7-17)22(29)30-4/h6-10,20H,5,11-12,15,27H2,1-4H3/t20-,23+/m1/s1
InChIKeyRSYRKAJCZMSMRF-OFNKIYASSA-N
XLogP3.49
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate?
The IUPAC name of methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate (CID 6553702) is methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate.
What is the SMILES notation for methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate?
The canonical SMILES for methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate is CCCN1CC=C2C(C#N)(C#N)C(N)=C(C)[C@H](c3ccc(C(=O)OC)cc3)[C@@]2(C)C1.
What is the InChIKey of methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate?
The InChIKey is RSYRKAJCZMSMRF-OFNKIYASSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-5-11-28-12-10-19-23(3,15-28)20(16(2)21(27)24(19,13-25)14-26)17-6-8-18(9-7-17)22(29)30-4/h6-10,20H,5,11-12,15,27H2,1-4H3/t20-,23+/m1/s1.
What are the key properties of methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate?
methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate has a molecular weight of 404.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8R,8aR)-6-amino-5,5-dicyano-7,8a-dimethyl-2-propyl-3,8-dihydro-1H-isoquinolin-8-yl]benzoate is sourced from PubChem (CID 6553702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).