N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

C26H30N6O4 — CID 176972107

IUPACN-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2cc(C(/C=N/c3cccc(C4CCOCC4)n3)=N/N)ccc2C1=O
InChIInChI=1S/C26H30N6O4/c1-28-25(34)23(5-3-11-33)32-16-19-14-18(7-8-20(19)26(32)35)22(31-27)15-29-24-6-2-4-21(30-24)17-9-12-36-13-10-17/h2,4,6-8,11,14-15,17,23H,3,5,9-10,12-13,16,27H2,1H3,(H,28,34)/b29-15+,31-22+
InChIKeyPDYKVWGQEHJAMZ-RPUSUIPGSA-N
MW490.56 g/mol
LogP2.09
Rot. Bonds9

About N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (PubChem CID 176972107) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound NameN-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
PubChem CID176972107
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC NameN-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2cc(C(/C=N/c3cccc(C4CCOCC4)n3)=N/N)ccc2C1=O
InChIInChI=1S/C26H30N6O4/c1-28-25(34)23(5-3-11-33)32-16-19-14-18(7-8-20(19)26(32)35)22(31-27)15-29-24-6-2-4-21(30-24)17-9-12-36-13-10-17/h2,4,6-8,11,14-15,17,23H,3,5,9-10,12-13,16,27H2,1H3,(H,28,34)/b29-15+,31-22+
InChIKeyPDYKVWGQEHJAMZ-RPUSUIPGSA-N
XLogP2.09
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The IUPAC name of N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (CID 176972107) is N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2cc(C(/C=N/c3cccc(C4CCOCC4)n3)=N/N)ccc2C1=O.
What is the InChIKey of N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The InChIKey is PDYKVWGQEHJAMZ-RPUSUIPGSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-28-25(34)23(5-3-11-33)32-16-19-14-18(7-8-20(19)26(32)35)22(31-27)15-29-24-6-2-4-21(30-24)17-9-12-36-13-10-17/h2,4,6-8,11,14-15,17,23H,3,5,9-10,12-13,16,27H2,1H3,(H,28,34)/b29-15+,31-22+.
What are the key properties of N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide has a molecular weight of 490.56 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[6-[(2E)-2-[[6-(oxan-4-yl)-2-pyridinyl]imino]ethanehydrazonoyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 176972107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).