methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate

C25H26N4O2 — CID 6732835

IUPACmethyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C(C)(C)C)C[C@@H]32)cc1
InChIInChI=1S/C25H26N4O2/c1-24(2,3)17-9-10-20-18(11-17)21(15-5-7-16(8-6-15)23(30)31-4)19(12-26)22(29)25(20,13-27)14-28/h5-8,10,17-18,21H,9,11,29H2,1-4H3/t17?,18-,21+/m0/s1
InChIKeyKIYAZLDHHSOTQL-MVDKKGTRSA-N
MW414.51 g/mol
LogP4.34
Rot. Bonds2

About methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate

methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate (PubChem CID 6732835) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate
PubChem CID6732835
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Namemethyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C(C)(C)C)C[C@@H]32)cc1
InChIInChI=1S/C25H26N4O2/c1-24(2,3)17-9-10-20-18(11-17)21(15-5-7-16(8-6-15)23(30)31-4)19(12-26)22(29)25(20,13-27)14-28/h5-8,10,17-18,21H,9,11,29H2,1-4H3/t17?,18-,21+/m0/s1
InChIKeyKIYAZLDHHSOTQL-MVDKKGTRSA-N
XLogP4.34
TPSA123.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate?
The IUPAC name of methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate (CID 6732835) is methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate is COC(=O)c1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C(C)(C)C)C[C@@H]32)cc1.
What is the InChIKey of methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate?
The InChIKey is KIYAZLDHHSOTQL-MVDKKGTRSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-24(2,3)17-9-10-20-18(11-17)21(15-5-7-16(8-6-15)23(30)31-4)19(12-26)22(29)25(20,13-27)14-28/h5-8,10,17-18,21H,9,11,29H2,1-4H3/t17?,18-,21+/m0/s1.
What are the key properties of methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate?
methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate has a molecular weight of 414.51 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,8aR)-3-amino-7-tert-butyl-2,4,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]benzoate is sourced from PubChem (CID 6732835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).