(2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide

C25H32N2O3 — CID 163141301

IUPAC(2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@@H]1O
InChIInChI=1S/C25H32N2O3/c1-26(17-19-7-3-2-4-8-19)25(29)24-23(28)12-11-22(30-24)14-16-27-15-13-20-9-5-6-10-21(20)18-27/h2-10,22-24,28H,11-18H2,1H3/t22-,23-,24+/m0/s1
InChIKeyJWFPPFLUOJBJER-KMDXXIMOSA-N
MW408.54 g/mol
LogP3.00
Rot. Bonds6

About (2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide

(2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide (PubChem CID 163141301) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
PubChem CID163141301
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@@H]1O
InChIInChI=1S/C25H32N2O3/c1-26(17-19-7-3-2-4-8-19)25(29)24-23(28)12-11-22(30-24)14-16-27-15-13-20-9-5-6-10-21(20)18-27/h2-10,22-24,28H,11-18H2,1H3/t22-,23-,24+/m0/s1
InChIKeyJWFPPFLUOJBJER-KMDXXIMOSA-N
XLogP3.00
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-(4-methylpiperazin-1-yl)ethyl]oxane-2-carboxamide
CID 38025535
(2S,3S,6R)-N-benzyl-6-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
CID 163156617
(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-prop-2-ynyloxane-2-carboxamide
CID 38026117
(2S,3S,6R)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(prop-2-enyl)amino]ethyl]oxane-2-carboxamide
CID 163181573
(2S,3S,6S)-N-benzyl-3-hydroxy-N-methyl-6-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]oxane-2-carboxamide
CID 38025514
N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide
CID 108946045
(2S,3S,6R)-6-[2-(4-benzylpiperazin-1-yl)ethyl]-N-cyclohexyl-3-hydroxyoxane-2-carboxamide
CID 162989898
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylacetamide
CID 109000032
(2S,3S,6R)-3-hydroxy-6-[2-[methyl(2-phenylethyl)amino]ethyl]-N-phenyloxane-2-carboxamide
CID 163141781
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
N-benzyl-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51175347

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The IUPAC name of (2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide (CID 163141301) is (2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide.
What is the SMILES notation for (2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The canonical SMILES for (2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@@H]1O.
What is the InChIKey of (2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The InChIKey is JWFPPFLUOJBJER-KMDXXIMOSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-26(17-19-7-3-2-4-8-19)25(29)24-23(28)12-11-22(30-24)14-16-27-15-13-20-9-5-6-10-21(20)18-27/h2-10,22-24,28H,11-18H2,1H3/t22-,23-,24+/m0/s1.
What are the key properties of (2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
(2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-N-benzyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide is sourced from PubChem (CID 163141301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).