2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid

C23H28N4O4 — CID 175435225

IUPAC2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(CC(=O)O)C3)cc2C)c(OCOCC)c1
InChIInChI=1S/C23H28N4O4/c1-4-17-8-9-19(20(12-17)31-15-30-5-2)23-16(3)11-21(25-26-23)24-18-7-6-10-27(13-18)14-22(28)29/h1,8-9,11-12,18H,5-7,10,13-15H2,2-3H3,(H,24,25)(H,28,29)/t18-/m1/s1
InChIKeyITMGCDPSUMDIPI-GOSISDBHSA-N
MW424.50 g/mol
LogP2.77
Rot. Bonds9

About 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid

2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 175435225) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
PubChem CID175435225
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(CC(=O)O)C3)cc2C)c(OCOCC)c1
InChIInChI=1S/C23H28N4O4/c1-4-17-8-9-19(20(12-17)31-15-30-5-2)23-16(3)11-21(25-26-23)24-18-7-6-10-27(13-18)14-22(28)29/h1,8-9,11-12,18H,5-7,10,13-15H2,2-3H3,(H,24,25)(H,28,29)/t18-/m1/s1
InChIKeyITMGCDPSUMDIPI-GOSISDBHSA-N
XLogP2.77
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid (CID 175435225) is 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid is C#Cc1ccc(-c2nnc(N[C@@H]3CCCN(CC(=O)O)C3)cc2C)c(OCOCC)c1.
What is the InChIKey of 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid?
The InChIKey is ITMGCDPSUMDIPI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-4-17-8-9-19(20(12-17)31-15-30-5-2)23-16(3)11-21(25-26-23)24-18-7-6-10-27(13-18)14-22(28)29/h1,8-9,11-12,18H,5-7,10,13-15H2,2-3H3,(H,24,25)(H,28,29)/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid?
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 175435225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).