N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide

C20H25N3O3 — CID 110127623

IUPACN-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide
SMILESCN(C(=O)c1nccc2ccccc12)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O
InChIInChI=1S/C20H25N3O3/c1-22(16-6-7-17(19(16)24)23-10-12-26-13-11-23)20(25)18-15-5-3-2-4-14(15)8-9-21-18/h2-5,8-9,16-17,19,24H,6-7,10-13H2,1H3/t16-,17-,19-/m1/s1
InChIKeyRELSBMXRHKWXMD-ZHALLVOQSA-N
MW355.44 g/mol
LogP1.53
Rot. Bonds3

About N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide

N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide (PubChem CID 110127623) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide
PubChem CID110127623
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide
SMILESCN(C(=O)c1nccc2ccccc12)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O
InChIInChI=1S/C20H25N3O3/c1-22(16-6-7-17(19(16)24)23-10-12-26-13-11-23)20(25)18-15-5-3-2-4-14(15)8-9-21-18/h2-5,8-9,16-17,19,24H,6-7,10-13H2,1H3/t16-,17-,19-/m1/s1
InChIKeyRELSBMXRHKWXMD-ZHALLVOQSA-N
XLogP1.53
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide?
The IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide (CID 110127623) is N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide?
The canonical SMILES for N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide is CN(C(=O)c1nccc2ccccc12)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O.
What is the InChIKey of N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide?
The InChIKey is RELSBMXRHKWXMD-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-22(16-6-7-17(19(16)24)23-10-12-26-13-11-23)20(25)18-15-5-3-2-4-14(15)8-9-21-18/h2-5,8-9,16-17,19,24H,6-7,10-13H2,1H3/t16-,17-,19-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide?
N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylisoquinoline-1-carboxamide is sourced from PubChem (CID 110127623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).