[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone

C19H21N3O3 — CID 95619677

IUPAC[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1CCCN1C(=O)c1nccc2ccccc12)N1CCOCC1
InChIInChI=1S/C19H21N3O3/c23-18(21-10-12-25-13-11-21)16-6-3-9-22(16)19(24)17-15-5-2-1-4-14(15)7-8-20-17/h1-2,4-5,7-8,16H,3,6,9-13H2/t16-/m0/s1
InChIKeyAKVNVANVXYMTLB-INIZCTEOSA-N
MW339.39 g/mol
LogP1.70
Rot. Bonds2

About [(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 95619677) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID95619677
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1CCCN1C(=O)c1nccc2ccccc12)N1CCOCC1
InChIInChI=1S/C19H21N3O3/c23-18(21-10-12-25-13-11-21)16-6-3-9-22(16)19(24)17-15-5-2-1-4-14(15)7-8-20-17/h1-2,4-5,7-8,16H,3,6,9-13H2/t16-/m0/s1
InChIKeyAKVNVANVXYMTLB-INIZCTEOSA-N
XLogP1.70
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]-2-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92640609
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
1-[4-[(2R)-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 95342823
[(2S)-1-(8-fluoroquinoline-2-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 70739483
1-morpholin-4-yl-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
CID 55936595
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone
CID 116639380
8-(isoquinoline-1-carbonyl)-1,4,8-oxadiazecan-5-one
CID 110200979
[1-(furan-3-carbonyl)piperidin-2-yl]-morpholin-4-ylmethanone
CID 4089666
[(2S)-1-(3-fluorobenzoyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110285997
morpholin-4-yl-[1-(3-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]methanone
CID 134801928
[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 60707747

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 95619677) is [(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1CCCN1C(=O)c1nccc2ccccc12)N1CCOCC1.
What is the InChIKey of [(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is AKVNVANVXYMTLB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(21-10-12-25-13-11-21)16-6-3-9-22(16)19(24)17-15-5-2-1-4-14(15)7-8-20-17/h1-2,4-5,7-8,16H,3,6,9-13H2/t16-/m0/s1.
What are the key properties of [(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 339.39 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 95619677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).