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-dimethylcyclohex-3-en-1-amine

C28H36N2 — CID 66559391

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-dimethylcyclohex-3-en-1-amine
SMILESCN(C)C1CC=C(/C=C2/CC[C@@]3(C)[C@@H](CC[C@@H]3c3ccc4ccncc4c3)C2)CC1
InChIInChI=1S/C28H36N2/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/h4,6-7,13,15-16,18-19,25-27H,5,8-12,14,17H2,1-3H3/b21-16-/t25-,26?,27+,28-/m0/s1
InChIKeyLSEOCERNOHMMFT-BABFJUEMSA-N
MW400.61 g/mol
LogP6.89
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-dimethylcyclohex-3-en-1-amine

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-dimethylcyclohex-3-en-1-amine (PubChem CID 66559391) has the molecular formula C28H36N2 and a molecular weight of 400.61 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-dimethylcyclohex-3-en-1-amine.

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-dimethylcyclohex-3-en-1-amine
PubChem CID66559391
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
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-dimethylcyclohex-3-en-1-amine
SMILESCN(C)C1CC=C(/C=C2/CC[C@@]3(C)[C@@H](CC[C@@H]3c3ccc4ccncc4c3)C2)CC1
InChIInChI=1S/C28H36N2/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/h4,6-7,13,15-16,18-19,25-27H,5,8-12,14,17H2,1-3H3/b21-16-/t25-,26?,27+,28-/m0/s1
InChIKeyLSEOCERNOHMMFT-BABFJUEMSA-N
XLogP6.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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-dimethylcyclohex-3-en-1-amine with MolForge

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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-dimethylcyclohex-3-en-1-amine?
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-dimethylcyclohex-3-en-1-amine (CID 66559391) 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-dimethylcyclohex-3-en-1-amine.
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-dimethylcyclohex-3-en-1-amine?
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-dimethylcyclohex-3-en-1-amine is CN(C)C1CC=C(/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-dimethylcyclohex-3-en-1-amine?
The InChIKey is LSEOCERNOHMMFT-BABFJUEMSA-N. The full InChI is InChI=1S/C28H36N2/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/h4,6-7,13,15-16,18-19,25-27H,5,8-12,14,17H2,1-3H3/b21-16-/t25-,26?,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-dimethylcyclohex-3-en-1-amine?
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-dimethylcyclohex-3-en-1-amine has a molecular weight of 400.61 g/mol, XLogP of 6.89, 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-dimethylcyclohex-3-en-1-amine is sourced from PubChem (CID 66559391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).