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

C21H23ClN2O2 — CID 120796500

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2Cc3cc(Cl)ccc3CC2c2ccccc2)O1
InChIInChI=1S/C21H23ClN2O2/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/t18-,19?,20+/m1/s1
InChIKeyFJTKRQRNOXDJOR-ITIDOPETSA-N
MW370.88 g/mol
LogP3.47
Rot. Bonds3

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

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 120796500) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 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.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID120796500
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2Cc3cc(Cl)ccc3CC2c2ccccc2)O1
InChIInChI=1S/C21H23ClN2O2/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/t18-,19?,20+/m1/s1
InChIKeyFJTKRQRNOXDJOR-ITIDOPETSA-N
XLogP3.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120796499
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 120785176
4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119344880
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-methyl-4-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120793803
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120785269
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 120787268
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120785642
1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone
CID 116589208
1-[5-(aminomethyl)oxolan-2-yl]-2-(5-chloro-2-fluorophenyl)ethanone
CID 103052402
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-benzylpiperidin-1-yl)methanone;hydrochloride
CID 120791287
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 120784182
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]methanone;hydrochloride
CID 120794067

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?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 120796500) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
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?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is 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?
The InChIKey is FJTKRQRNOXDJOR-ITIDOPETSA-N. The full InChI is InChI=1S/C21H23ClN2O2/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/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?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 370.88 g/mol, XLogP of 3.47, 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 is sourced from PubChem (CID 120796500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).