4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline

C28H32N2 — CID 66559392

IUPAC4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C2/CC[C@@]3(C)[C@@H](CC[C@@H]3c3ccc4ccncc4c3)C2)cc1
InChIInChI=1S/C28H32N2/c1-28-14-12-21(16-20-4-9-26(10-5-20)30(2)3)17-25(28)8-11-27(28)23-7-6-22-13-15-29-19-24(22)18-23/h4-7,9-10,13,15-16,18-19,25,27H,8,11-12,14,17H2,1-3H3/b21-16-/t25-,27+,28-/m0/s1
InChIKeyRJCWTZDREAFWPD-XDUOHMMSSA-N
MW396.58 g/mol
LogP7.07
Rot. Bonds3

About 4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline

4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline (PubChem CID 66559392) has the molecular formula C28H32N2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline
PubChem CID66559392
Molecular FormulaC28H32N2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C2/CC[C@@]3(C)[C@@H](CC[C@@H]3c3ccc4ccncc4c3)C2)cc1
InChIInChI=1S/C28H32N2/c1-28-14-12-21(16-20-4-9-26(10-5-20)30(2)3)17-25(28)8-11-27(28)23-7-6-22-13-15-29-19-24(22)18-23/h4-7,9-10,13,15-16,18-19,25,27H,8,11-12,14,17H2,1-3H3/b21-16-/t25-,27+,28-/m0/s1
InChIKeyRJCWTZDREAFWPD-XDUOHMMSSA-N
XLogP7.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline (CID 66559392) is 4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C2/CC[C@@]3(C)[C@@H](CC[C@@H]3c3ccc4ccncc4c3)C2)cc1.
What is the InChIKey of 4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline?
The InChIKey is RJCWTZDREAFWPD-XDUOHMMSSA-N. The full InChI is InChI=1S/C28H32N2/c1-28-14-12-21(16-20-4-9-26(10-5-20)30(2)3)17-25(28)8-11-27(28)23-7-6-22-13-15-29-19-24(22)18-23/h4-7,9-10,13,15-16,18-19,25,27H,8,11-12,14,17H2,1-3H3/b21-16-/t25-,27+,28-/m0/s1.
What are the key properties of 4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline?
4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline has a molecular weight of 396.58 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(1S,3aS,7aS)-1-isoquinolin-7-yl-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 66559392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).