4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide

C28H40N4O5 — CID 155584775

IUPAC4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide
SMILESC=C1c2cc(OCCCCCN3CCC(OC4CNC4)CC3)ccc2C(=O)N1C(C)CCC(=O)NC=O
InChIInChI=1S/C28H40N4O5/c1-20(6-9-27(34)30-19-33)32-21(2)26-16-23(7-8-25(26)28(32)35)36-15-5-3-4-12-31-13-10-22(11-14-31)37-24-17-29-18-24/h7-8,16,19-20,22,24,29H,2-6,9-15,17-18H2,1H3,(H,30,33,34)
InChIKeyHBUDWXFDFOJTNB-UHFFFAOYSA-N
MW512.65 g/mol
LogP2.56
Rot. Bonds14

About 4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide

4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide (PubChem CID 155584775) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is 4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide
PubChem CID155584775
Molecular FormulaC28H40N4O5
Molecular Weight512.65 g/mol
Exact Mass512.30
IUPAC Name4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide
SMILESC=C1c2cc(OCCCCCN3CCC(OC4CNC4)CC3)ccc2C(=O)N1C(C)CCC(=O)NC=O
InChIInChI=1S/C28H40N4O5/c1-20(6-9-27(34)30-19-33)32-21(2)26-16-23(7-8-25(26)28(32)35)36-15-5-3-4-12-31-13-10-22(11-14-31)37-24-17-29-18-24/h7-8,16,19-20,22,24,29H,2-6,9-15,17-18H2,1H3,(H,30,33,34)
InChIKeyHBUDWXFDFOJTNB-UHFFFAOYSA-N
XLogP2.56
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide (CID 155584775) is 4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide is C=C1c2cc(OCCCCCN3CCC(OC4CNC4)CC3)ccc2C(=O)N1C(C)CCC(=O)NC=O.
What is the InChIKey of 4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide?
The InChIKey is HBUDWXFDFOJTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-20(6-9-27(34)30-19-33)32-21(2)26-16-23(7-8-25(26)28(32)35)36-15-5-3-4-12-31-13-10-22(11-14-31)37-24-17-29-18-24/h7-8,16,19-20,22,24,29H,2-6,9-15,17-18H2,1H3,(H,30,33,34).
What are the key properties of 4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide?
4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide has a molecular weight of 512.65 g/mol, XLogP of 2.56, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-(azetidin-3-yloxy)piperidin-1-yl]pentoxy]-3-methylidene-1-oxoisoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 155584775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).