N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide

C22H29N3O4 — CID 24760701

IUPACN-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1nccc2ccccc12)C(C)C
InChIInChI=1S/C22H29N3O4/c1-4-5-8-17(13-25(29)14-26)21(27)19(15(2)3)24-22(28)20-18-10-7-6-9-16(18)11-12-23-20/h6-7,9-12,14-15,17,19,29H,4-5,8,13H2,1-3H3,(H,24,28)/t17-,19+/m1/s1
InChIKeyPCZBLJVAXPRBJR-MJGOQNOKSA-N
MW399.49 g/mol
LogP3.21
Rot. Bonds11

About N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide

N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide (PubChem CID 24760701) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide
PubChem CID24760701
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1nccc2ccccc12)C(C)C
InChIInChI=1S/C22H29N3O4/c1-4-5-8-17(13-25(29)14-26)21(27)19(15(2)3)24-22(28)20-18-10-7-6-9-16(18)11-12-23-20/h6-7,9-12,14-15,17,19,29H,4-5,8,13H2,1-3H3,(H,24,28)/t17-,19+/m1/s1
InChIKeyPCZBLJVAXPRBJR-MJGOQNOKSA-N
XLogP3.21
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide (CID 24760701) is N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1nccc2ccccc12)C(C)C.
What is the InChIKey of N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide?
The InChIKey is PCZBLJVAXPRBJR-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-5-8-17(13-25(29)14-26)21(27)19(15(2)3)24-22(28)20-18-10-7-6-9-16(18)11-12-23-20/h6-7,9-12,14-15,17,19,29H,4-5,8,13H2,1-3H3,(H,24,28)/t17-,19+/m1/s1.
What are the key properties of N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide?
N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-[[formyl(hydroxy)amino]methyl]-2-methyl-4-oxononan-3-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 24760701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).