7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid

C28H28N4O4 — CID 137487740

IUPAC7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid
SMILESO=C(O)C1=C2CC(CC(=O)c3cccc(COc4ccc(-c5ccn[nH]5)nc4)c3)CCC2CCN=C1
InChIInChI=1S/C28H28N4O4/c33-27(14-18-4-5-20-8-10-29-16-24(28(34)35)23(20)13-18)21-3-1-2-19(12-21)17-36-22-6-7-25(30-15-22)26-9-11-31-32-26/h1-3,6-7,9,11-12,15-16,18,20H,4-5,8,10,13-14,17H2,(H,31,32)(H,34,35)
InChIKeyVEDAQAMAAXXVOY-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.90
Rot. Bonds8

About 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid

7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid (PubChem CID 137487740) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid
PubChem CID137487740
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid
SMILESO=C(O)C1=C2CC(CC(=O)c3cccc(COc4ccc(-c5ccn[nH]5)nc4)c3)CCC2CCN=C1
InChIInChI=1S/C28H28N4O4/c33-27(14-18-4-5-20-8-10-29-16-24(28(34)35)23(20)13-18)21-3-1-2-19(12-21)17-36-22-6-7-25(30-15-22)26-9-11-31-32-26/h1-3,6-7,9,11-12,15-16,18,20H,4-5,8,10,13-14,17H2,(H,31,32)(H,34,35)
InChIKeyVEDAQAMAAXXVOY-UHFFFAOYSA-N
XLogP4.90
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]pyridine-2-carboxylic acid
CID 147289846
4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid
CID 142526977
2-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid
CID 148717921
5-[(3-methylphenyl)methoxy]-2-(1H-pyrazol-5-yl)pyridine
CID 130360604
ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate
CID 146658371
2-methoxy-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid
CID 142526497
2-[5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]indazol-1-yl]acetic acid
CID 142526512
ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate
CID 142527004
N-(2-methoxypropyl)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanamide
CID 152802846
2-[2-methanimidoyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]anilino]acetic acid
CID 154931289
3-cyclopropyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]propanoic acid
CID 120535893
6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexanoic acid
CID 142527040

Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid?
The IUPAC name of 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid (CID 137487740) is 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid.
What is the SMILES notation for 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid?
The canonical SMILES for 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid is O=C(O)C1=C2CC(CC(=O)c3cccc(COc4ccc(-c5ccn[nH]5)nc4)c3)CCC2CCN=C1.
What is the InChIKey of 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid?
The InChIKey is VEDAQAMAAXXVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c33-27(14-18-4-5-20-8-10-29-16-24(28(34)35)23(20)13-18)21-3-1-2-19(12-21)17-36-22-6-7-25(30-15-22)26-9-11-31-32-26/h1-3,6-7,9,11-12,15-16,18,20H,4-5,8,10,13-14,17H2,(H,31,32)(H,34,35).
What are the key properties of 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid?
7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid is sourced from PubChem (CID 137487740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).