5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C20H32N4O4 — CID 56705132

IUPAC5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCOCC(=O)N1CCCN(C2CCc3c(c(C(=O)O)nn3CC(C)C)C2)CC1
InChIInChI=1S/C20H32N4O4/c1-14(2)12-24-17-6-5-15(11-16(17)19(21-24)20(26)27)22-7-4-8-23(10-9-22)18(25)13-28-3/h14-15H,4-13H2,1-3H3,(H,26,27)
InChIKeyUZLPMXVNYPCGRE-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.28
Rot. Bonds6

About 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56705132) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56705132
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCOCC(=O)N1CCCN(C2CCc3c(c(C(=O)O)nn3CC(C)C)C2)CC1
InChIInChI=1S/C20H32N4O4/c1-14(2)12-24-17-6-5-15(11-16(17)19(21-24)20(26)27)22-7-4-8-23(10-9-22)18(25)13-28-3/h14-15H,4-13H2,1-3H3,(H,26,27)
InChIKeyUZLPMXVNYPCGRE-UHFFFAOYSA-N
XLogP1.28
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid with MolForge

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Related Compounds

(5S)-5-(azepan-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95219491
[5-(4-methylpiperidin-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45164677
(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95217770
[5-(cyclopropylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45162178
1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone
CID 45162099
5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56704147
[5-(cyclopropylmethylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45163430
[5-(4-methoxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 134573901
(1-ethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazol-3-yl)-piperidin-1-ylmethanone
CID 45164151
5-(azocan-1-yl)-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163019
5-(2-azaspiro[4.4]nonan-2-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 70717448
azepan-1-yl-(1-methyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 45164485

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56705132) is 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is COCC(=O)N1CCCN(C2CCc3c(c(C(=O)O)nn3CC(C)C)C2)CC1.
What is the InChIKey of 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is UZLPMXVNYPCGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-14(2)12-24-17-6-5-15(11-16(17)19(21-24)20(26)27)22-7-4-8-23(10-9-22)18(25)13-28-3/h14-15H,4-13H2,1-3H3,(H,26,27).
What are the key properties of 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56705132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).