2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid

C25H26N2O7 — CID 69425998

IUPAC2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid
SMILESCC(OC1CC=C(CNC(=O)c2cccnc2OC2=COC(Cc3ccccc3)O2)C1)C(=O)O
InChIInChI=1S/C25H26N2O7/c1-16(25(29)30)32-19-10-9-18(12-19)14-27-23(28)20-8-5-11-26-24(20)34-22-15-31-21(33-22)13-17-6-3-2-4-7-17/h2-9,11,15-16,19,21H,10,12-14H2,1H3,(H,27,28)(H,29,30)
InChIKeySKBYQFKRGPZAHL-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.18
Rot. Bonds10

About 2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid

2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid (PubChem CID 69425998) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid
PubChem CID69425998
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid
SMILESCC(OC1CC=C(CNC(=O)c2cccnc2OC2=COC(Cc3ccccc3)O2)C1)C(=O)O
InChIInChI=1S/C25H26N2O7/c1-16(25(29)30)32-19-10-9-18(12-19)14-27-23(28)20-8-5-11-26-24(20)34-22-15-31-21(33-22)13-17-6-3-2-4-7-17/h2-9,11,15-16,19,21H,10,12-14H2,1H3,(H,27,28)(H,29,30)
InChIKeySKBYQFKRGPZAHL-UHFFFAOYSA-N
XLogP3.18
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 69427414
ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate
CID 69418017
2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
CID 69423738
(2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid
CID 69426482
N-(3-methylbutyl)-2-phenoxypyridine-3-carboxamide
CID 24512570
(2R)-2-[4-[[[2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 23529310
2-phenoxy-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 35138227
2-methoxy-N-[(3-phenoxyphenyl)methyl]pyridine-3-carboxamide
CID 39576822
N-[[(2S)-oxolan-2-yl]methyl]-2-phenoxypyridine-3-carboxamide
CID 32688545
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(3R)-thiolan-3-yl]oxypyridine-3-carboxamide
CID 124848421
N-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-yloxypyridine-3-carboxamide
CID 100642548
2-(4-anilinophenoxy)pyridine-3-carboxylic acid;N-(2-methylpropyl)-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide;1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]ethanone
CID 158403273

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid?
The IUPAC name of 2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid (CID 69425998) is 2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid.
What is the SMILES notation for 2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid?
The canonical SMILES for 2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid is CC(OC1CC=C(CNC(=O)c2cccnc2OC2=COC(Cc3ccccc3)O2)C1)C(=O)O.
What is the InChIKey of 2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid?
The InChIKey is SKBYQFKRGPZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-16(25(29)30)32-19-10-9-18(12-19)14-27-23(28)20-8-5-11-26-24(20)34-22-15-31-21(33-22)13-17-6-3-2-4-7-17/h2-9,11,15-16,19,21H,10,12-14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid?
2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid has a molecular weight of 466.49 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid is sourced from PubChem (CID 69425998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).