N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide

C18H23N3O3 — CID 99804543

IUPACN-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESC[C@H](NC(=O)c1cc2ccccc2c(=O)[nH]1)[C@@H](C)N1CCOCC1
InChIInChI=1S/C18H23N3O3/c1-12(13(2)21-7-9-24-10-8-21)19-18(23)16-11-14-5-3-4-6-15(14)17(22)20-16/h3-6,11-13H,7-10H2,1-2H3,(H,19,23)(H,20,22)/t12-,13+/m0/s1
InChIKeyWTMMZIIKIRMYFQ-QWHCGFSZSA-N
MW329.40 g/mol
LogP1.37
Rot. Bonds4

About N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 99804543) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID99804543
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESC[C@H](NC(=O)c1cc2ccccc2c(=O)[nH]1)[C@@H](C)N1CCOCC1
InChIInChI=1S/C18H23N3O3/c1-12(13(2)21-7-9-24-10-8-21)19-18(23)16-11-14-5-3-4-6-15(14)17(22)20-16/h3-6,11-13H,7-10H2,1-2H3,(H,19,23)(H,20,22)/t12-,13+/m0/s1
InChIKeyWTMMZIIKIRMYFQ-QWHCGFSZSA-N
XLogP1.37
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 99804543) is N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide is C[C@H](NC(=O)c1cc2ccccc2c(=O)[nH]1)[C@@H](C)N1CCOCC1.
What is the InChIKey of N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is WTMMZIIKIRMYFQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12(13(2)21-7-9-24-10-8-21)19-18(23)16-11-14-5-3-4-6-15(14)17(22)20-16/h3-6,11-13H,7-10H2,1-2H3,(H,19,23)(H,20,22)/t12-,13+/m0/s1.
What are the key properties of N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 99804543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).