(1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C19H23N3O2 — CID 86294451

IUPAC(1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(COc1nccc2ccccc12)NC(=O)C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C19H23N3O2/c1-19(2,22-17(23)16-14-9-20-10-15(14)16)11-24-18-13-6-4-3-5-12(13)7-8-21-18/h3-8,14-16,20H,9-11H2,1-2H3,(H,22,23)/t14-,15+,16?
InChIKeyCEUWMQXUCXSHDO-XYPWUTKMSA-N
MW325.41 g/mol
LogP1.97
Rot. Bonds5

About (1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 86294451) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID86294451
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(COc1nccc2ccccc12)NC(=O)C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C19H23N3O2/c1-19(2,22-17(23)16-14-9-20-10-15(14)16)11-24-18-13-6-4-3-5-12(13)7-8-21-18/h3-8,14-16,20H,9-11H2,1-2H3,(H,22,23)/t14-,15+,16?
InChIKeyCEUWMQXUCXSHDO-XYPWUTKMSA-N
XLogP1.97
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(1R,5S,6R)-N-{2-methyl-1-[(3-methylpyridin-2-yl)oxy]propan-2-yl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 86294067
N-[(1-phenylcyclohexyl)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-4-carboxamide
CID 129625792
(4R)-4-[(1R)-1-[(7-phenyl-1,6-naphthyridin-5-yl)oxy]ethyl]pyrrolidin-2-one
CID 58071919
(4R)-4-[(7-phenyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one
CID 58072007
US10166214, Example 48
CID 86294246
US10166214, Example 52
CID 117709156
US10150728, Example I-334
CID 122497862
(4S)-N-[(1S)-1-cyclohexyl-2-hydroxyethyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-4-carboxamide
CID 129625790
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(6-ethoxy-5-methyl-3-pyridinyl)acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 167188772
(4R)-4-[(1R)-1-[(7-cyclopropyl-1,6-naphthyridin-5-yl)oxy]ethyl]pyrrolidin-2-one
CID 58071917
N-(2,3-dihydrofuro[2,3-b]pyridin-3-yl)-2-(2-methylphenyl)acetamide
CID 71239234
N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridine-4-carboxamide
CID 71698637

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 86294451) is (1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)(COc1nccc2ccccc12)NC(=O)C1[C@H]2CNC[C@@H]12.
What is the InChIKey of (1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is CEUWMQXUCXSHDO-XYPWUTKMSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-19(2,22-17(23)16-14-9-20-10-15(14)16)11-24-18-13-6-4-3-5-12(13)7-8-21-18/h3-8,14-16,20H,9-11H2,1-2H3,(H,22,23)/t14-,15+,16?.
What are the key properties of (1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(1-isoquinolin-1-yloxy-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 86294451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).