4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide

C19H26N4O2 — CID 163387763

IUPAC4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide
SMILESCN1CCc2cc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)ccc2C1
InChIInChI=1S/C19H26N4O2/c1-23-7-4-15-10-14(2-3-16(15)13-23)11-17(12-20)22-18(24)19(21)5-8-25-9-6-19/h2-3,10,17H,4-9,11,13,21H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyGEDZWTFHOOWVKT-KRWDZBQOSA-N
MW342.44 g/mol
LogP0.73
Rot. Bonds4

About 4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide

4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide (PubChem CID 163387763) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide
PubChem CID163387763
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide
SMILESCN1CCc2cc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)ccc2C1
InChIInChI=1S/C19H26N4O2/c1-23-7-4-15-10-14(2-3-16(15)13-23)11-17(12-20)22-18(24)19(21)5-8-25-9-6-19/h2-3,10,17H,4-9,11,13,21H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyGEDZWTFHOOWVKT-KRWDZBQOSA-N
XLogP0.73
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide (CID 163387763) is 4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide is CN1CCc2cc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)ccc2C1.
What is the InChIKey of 4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide?
The InChIKey is GEDZWTFHOOWVKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-23-7-4-15-10-14(2-3-16(15)13-23)11-17(12-20)22-18(24)19(21)5-8-25-9-6-19/h2-3,10,17H,4-9,11,13,21H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of 4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide?
4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 163387763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).