5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C29H34N2O4 — CID 123494249

IUPAC5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCOc1ccc(-c2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)c(OCc2cc(C)ccn2)c1
InChIInChI=1S/C29H34N2O4/c1-19-10-12-30-22(14-19)18-35-27-16-23(34-5)7-9-25(27)20-6-8-24-21(15-20)11-13-31(28(32)33)17-26(24)29(2,3)4/h6-10,12,14-16,26H,11,13,17-18H2,1-5H3,(H,32,33)
InChIKeyZWBVZKWOOTXVQK-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.31
Rot. Bonds5

About 5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 123494249) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID123494249
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCOc1ccc(-c2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)c(OCc2cc(C)ccn2)c1
InChIInChI=1S/C29H34N2O4/c1-19-10-12-30-22(14-19)18-35-27-16-23(34-5)7-9-25(27)20-6-8-24-21(15-20)11-13-31(28(32)33)17-26(24)29(2,3)4/h6-10,12,14-16,26H,11,13,17-18H2,1-5H3,(H,32,33)
InChIKeyZWBVZKWOOTXVQK-UHFFFAOYSA-N
XLogP6.31
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 123494249) is 5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is COc1ccc(-c2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)c(OCc2cc(C)ccn2)c1.
What is the InChIKey of 5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is ZWBVZKWOOTXVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-19-10-12-30-22(14-19)18-35-27-16-23(34-5)7-9-25(27)20-6-8-24-21(15-20)11-13-31(28(32)33)17-26(24)29(2,3)4/h6-10,12,14-16,26H,11,13,17-18H2,1-5H3,(H,32,33).
What are the key properties of 5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 474.60 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-[4-methoxy-2-[(4-methyl-2-pyridinyl)methoxy]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 123494249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).