2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone

C22H32N2O — CID 69213567

IUPAC2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone
SMILESCc1cc2c(cc1CN)C(=CC(=O)C1CCCCCC1)NC(C)(C)C2
InChIInChI=1S/C22H32N2O/c1-15-10-17-13-22(2,3)24-20(19(17)11-18(15)14-23)12-21(25)16-8-6-4-5-7-9-16/h10-12,16,24H,4-9,13-14,23H2,1-3H3
InChIKeyPHHVRDNSWJTEOB-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.26
Rot. Bonds3

About 2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone

2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone (PubChem CID 69213567) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone.

Molecular Properties

Compound Name2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone
PubChem CID69213567
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone
SMILESCc1cc2c(cc1CN)C(=CC(=O)C1CCCCCC1)NC(C)(C)C2
InChIInChI=1S/C22H32N2O/c1-15-10-17-13-22(2,3)24-20(19(17)11-18(15)14-23)12-21(25)16-8-6-4-5-7-9-16/h10-12,16,24H,4-9,13-14,23H2,1-3H3
InChIKeyPHHVRDNSWJTEOB-UHFFFAOYSA-N
XLogP4.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone?
The IUPAC name of 2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone (CID 69213567) is 2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone.
What is the SMILES notation for 2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone?
The canonical SMILES for 2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone is Cc1cc2c(cc1CN)C(=CC(=O)C1CCCCCC1)NC(C)(C)C2.
What is the InChIKey of 2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone?
The InChIKey is PHHVRDNSWJTEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-15-10-17-13-22(2,3)24-20(19(17)11-18(15)14-23)12-21(25)16-8-6-4-5-7-9-16/h10-12,16,24H,4-9,13-14,23H2,1-3H3.
What are the key properties of 2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone?
2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone has a molecular weight of 340.51 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone is sourced from PubChem (CID 69213567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).