N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide

C22H31N3O3 — CID 90112634

IUPACN-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide
SMILESCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O
InChIInChI=1S/C22H31N3O3/c1-3-4-5-6-7-10-14-24-21(27)19(16(2)26)25-22(28)20-18-12-9-8-11-17(18)13-15-23-20/h8-9,11-13,15-16,19,26H,3-7,10,14H2,1-2H3,(H,24,27)(H,25,28)/t16-,19+/m1/s1
InChIKeyXXEJSXNNFVQFAD-APWZRJJASA-N
MW385.51 g/mol
LogP3.19
Rot. Bonds11

About N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide

N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide (PubChem CID 90112634) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide
PubChem CID90112634
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide
SMILESCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O
InChIInChI=1S/C22H31N3O3/c1-3-4-5-6-7-10-14-24-21(27)19(16(2)26)25-22(28)20-18-12-9-8-11-17(18)13-15-23-20/h8-9,11-13,15-16,19,26H,3-7,10,14H2,1-2H3,(H,24,27)(H,25,28)/t16-,19+/m1/s1
InChIKeyXXEJSXNNFVQFAD-APWZRJJASA-N
XLogP3.19
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide (CID 90112634) is N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide is CCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
The InChIKey is XXEJSXNNFVQFAD-APWZRJJASA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-4-5-6-7-10-14-24-21(27)19(16(2)26)25-22(28)20-18-12-9-8-11-17(18)13-15-23-20/h8-9,11-13,15-16,19,26H,3-7,10,14H2,1-2H3,(H,24,27)(H,25,28)/t16-,19+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide?
N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 90112634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).