[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

C21H24Cl2N2O2 — CID 120796499

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (PubChem CID 120796499) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.

Molecular Properties

• Compound Name: [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
• PubChem CID: 120796499
• Molecular Formula: C21H24Cl2N2O2
• Molecular Weight: 407.34 g/mol
• Exact Mass: 406.12
• IUPAC Name: [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
• SMILES: Cl.NC[C@H]1CC[C@@H](C(=O)N2Cc3cc(Cl)ccc3CC2c2ccccc2)O1
• InChI: InChI=1S/C21H23ClN2O2.ClH/c22-17-7-6-15-11-19(14-4-2-1-3-5-14)24(13-16(15)10-17)21(25)20-9-8-18(12-23)26-20;/h1-7,10,18-20H,8-9,11-13,23H2;1H/t18-,19?,20+;/m1./s1
• InChIKey: DCMUHUBHPZPPMJ-PLLQPIMNSA-N
• XLogP: 3.89
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.34
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?

The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride (CID 120796499) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride.

What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?

The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)N2Cc3cc(Cl)ccc3CC2c2ccccc2)O1.

What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?

The InChIKey is DCMUHUBHPZPPMJ-PLLQPIMNSA-N. The full InChI is InChI=1S/C21H23ClN2O2.ClH/c22-17-7-6-15-11-19(14-4-2-1-3-5-14)24(13-16(15)10-17)21(25)20-9-8-18(12-23)26-20;/h1-7,10,18-20H,8-9,11-13,23H2;1H/t18-,19?,20+;/m1./s1.

What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride?

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride has a molecular weight of 407.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120796499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).