3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid

C26H33N3O5 — CID 10027594

IUPAC3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid
SMILESO=C(O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H33N3O5/c30-25(5-3-13-28-24-4-1-2-12-27-24)29-14-10-19(11-15-29)6-7-21(17-26(31)32)20-8-9-22-23(16-20)34-18-33-22/h1-2,4,8-9,12,16,19,21H,3,5-7,10-11,13-15,17-18H2,(H,27,28)(H,31,32)
InChIKeySNBAIHVFRNLVLR-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.28
Rot. Bonds11

About 3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid

3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid (PubChem CID 10027594) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid
PubChem CID10027594
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid
SMILESO=C(O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H33N3O5/c30-25(5-3-13-28-24-4-1-2-12-27-24)29-14-10-19(11-15-29)6-7-21(17-26(31)32)20-8-9-22-23(16-20)34-18-33-22/h1-2,4,8-9,12,16,19,21H,3,5-7,10-11,13-15,17-18H2,(H,27,28)(H,31,32)
InChIKeySNBAIHVFRNLVLR-UHFFFAOYSA-N
XLogP4.28
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid (CID 10027594) is 3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid is O=C(O)CC(CCC1CCN(C(=O)CCCNc2ccccn2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid?
The InChIKey is SNBAIHVFRNLVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c30-25(5-3-13-28-24-4-1-2-12-27-24)29-14-10-19(11-15-29)6-7-21(17-26(31)32)20-8-9-22-23(16-20)34-18-33-22/h1-2,4,8-9,12,16,19,21H,3,5-7,10-11,13-15,17-18H2,(H,27,28)(H,31,32).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid?
3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid has a molecular weight of 467.57 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid is sourced from PubChem (CID 10027594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).