5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C23H29N3O4 — CID 69348795

IUPAC5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCNC(=O)c1ccc(OCc2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)nc1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)19-13-26(22(28)29)10-9-16-11-15(5-7-18(16)19)14-30-20-8-6-17(12-25-20)21(27)24-4/h5-8,11-12,19H,9-10,13-14H2,1-4H3,(H,24,27)(H,28,29)
InChIKeyGLTPSINEQGXRSS-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.69
Rot. Bonds4

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

5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 69348795) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID69348795
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCNC(=O)c1ccc(OCc2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)nc1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)19-13-26(22(28)29)10-9-16-11-15(5-7-18(16)19)14-30-20-8-6-17(12-25-20)21(27)24-4/h5-8,11-12,19H,9-10,13-14H2,1-4H3,(H,24,27)(H,28,29)
InChIKeyGLTPSINEQGXRSS-UHFFFAOYSA-N
XLogP3.69
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid with MolForge

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Related Compounds

5-tert-butyl-8-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 69340000
5-tert-butyl-8-[(5-methoxycarbonylpyrazin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 69339854
8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 69123234
5-tert-butyl-8-(N'-hydroxycarbamimidoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 173060435
tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 69339913
5-tert-butyl-8-[5-[5-cyano-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 67284285
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
N-methyl-6-propoxypyridine-3-carboxamide
CID 66904923
6-[(3-fluorophenyl)methoxy]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyridine-3-carboxamide
CID 58368200
N-cyclobutyl-6-[(3-methylphenyl)methoxy]pyridine-3-carboxamide
CID 58368099
5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 68734894
N-(1-cyclopropylethyl)-6-[(3-fluorophenyl)methoxy]pyridine-3-carboxamide
CID 76736087

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 69348795) is 5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CNC(=O)c1ccc(OCc2ccc3c(c2)CCN(C(=O)O)CC3C(C)(C)C)nc1.
What is the InChIKey of 5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is GLTPSINEQGXRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(2,3)19-13-26(22(28)29)10-9-16-11-15(5-7-18(16)19)14-30-20-8-6-17(12-25-20)21(27)24-4/h5-8,11-12,19H,9-10,13-14H2,1-4H3,(H,24,27)(H,28,29).
What are the key properties of 5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 69348795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).