4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid

C29H40N4O5 — CID 69094232

IUPAC4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCOCc1cc(-c2ccc(C(=O)N3CCN(C)CC3)nc2)ccc1OCC1CCN(C(=O)O)C(C(C)C)C1
InChIInChI=1S/C29H40N4O5/c1-20(2)26-15-21(9-10-33(26)29(35)36)18-38-27-8-6-22(16-24(27)19-37-4)23-5-7-25(30-17-23)28(34)32-13-11-31(3)12-14-32/h5-8,16-17,20-21,26H,9-15,18-19H2,1-4H3,(H,35,36)
InChIKeyVZUALJFJDHUOCB-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.08
Rot. Bonds8

About 4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid

4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 69094232) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is 4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID69094232
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Name4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCOCc1cc(-c2ccc(C(=O)N3CCN(C)CC3)nc2)ccc1OCC1CCN(C(=O)O)C(C(C)C)C1
InChIInChI=1S/C29H40N4O5/c1-20(2)26-15-21(9-10-33(26)29(35)36)18-38-27-8-6-22(16-24(27)19-37-4)23-5-7-25(30-17-23)28(34)32-13-11-31(3)12-14-32/h5-8,16-17,20-21,26H,9-15,18-19H2,1-4H3,(H,35,36)
InChIKeyVZUALJFJDHUOCB-UHFFFAOYSA-N
XLogP4.08
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid (CID 69094232) is 4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid is COCc1cc(-c2ccc(C(=O)N3CCN(C)CC3)nc2)ccc1OCC1CCN(C(=O)O)C(C(C)C)C1.
What is the InChIKey of 4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is VZUALJFJDHUOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-20(2)26-15-21(9-10-33(26)29(35)36)18-38-27-8-6-22(16-24(27)19-37-4)23-5-7-25(30-17-23)28(34)32-13-11-31(3)12-14-32/h5-8,16-17,20-21,26H,9-15,18-19H2,1-4H3,(H,35,36).
What are the key properties of 4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 524.66 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methoxymethyl)-4-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]phenoxy]methyl]-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69094232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).