(2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide

C16H21N3O3 — CID 120794742

IUPAC(2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide
SMILESCN1CCc2ccc(NC(=O)[C@@H]3CC[C@H](CN)O3)cc2C1=O
InChIInChI=1S/C16H21N3O3/c1-19-7-6-10-2-3-11(8-13(10)16(19)21)18-15(20)14-5-4-12(9-17)22-14/h2-3,8,12,14H,4-7,9,17H2,1H3,(H,18,20)/t12-,14+/m1/s1
InChIKeyWNLSYWGGFMMHHL-OCCSQVGLSA-N
MW303.36 g/mol
LogP0.76
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide (PubChem CID 120794742) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide
PubChem CID120794742
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide
SMILESCN1CCc2ccc(NC(=O)[C@@H]3CC[C@H](CN)O3)cc2C1=O
InChIInChI=1S/C16H21N3O3/c1-19-7-6-10-2-3-11(8-13(10)16(19)21)18-15(20)14-5-4-12(9-17)22-14/h2-3,8,12,14H,4-7,9,17H2,1H3,(H,18,20)/t12-,14+/m1/s1
InChIKeyWNLSYWGGFMMHHL-OCCSQVGLSA-N
XLogP0.76
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide with MolForge

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1H-inden-5-yl)oxolane-2-carboxamide;hydrochloride
CID 120783405
3-amino-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)cyclopentane-1-carboxamide
CID 119801517
(2S,5R)-5-(aminomethyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)oxolane-2-carboxamide
CID 120791570
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 120782541
(2R,3R)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-phenyloxolane-2-carboxamide
CID 136583936
(2S,5R)-5-(aminomethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120784633
(2S,5R)-5-(aminomethyl)-N-(4-bromo-3-fluorophenyl)oxolane-2-carboxamide
CID 120785826
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide;hydrochloride
CID 120782540

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide (CID 120794742) is (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide is CN1CCc2ccc(NC(=O)[C@@H]3CC[C@H](CN)O3)cc2C1=O.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide?
The InChIKey is WNLSYWGGFMMHHL-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-19-7-6-10-2-3-11(8-13(10)16(19)21)18-15(20)14-5-4-12(9-17)22-14/h2-3,8,12,14H,4-7,9,17H2,1H3,(H,18,20)/t12-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxolane-2-carboxamide is sourced from PubChem (CID 120794742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).