1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid

C24H27N5O4 — CID 162647925

IUPAC1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid
SMILESCc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(c(C(=O)O)nn3C(C)C)C4)cc2[nH]1
InChIInChI=1S/C24H27N5O4/c1-13(2)29-21-16(20(27-29)23(32)33)11-24(12-19(21)30)6-8-28(9-7-24)22(31)15-4-5-17-18(10-15)26-14(3)25-17/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,25,26)(H,32,33)
InChIKeyCXFRAMHEQVKGIH-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.40
Rot. Bonds3

About 1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid

1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid (PubChem CID 162647925) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid.

Molecular Properties

Compound Name1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid
PubChem CID162647925
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid
SMILESCc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(c(C(=O)O)nn3C(C)C)C4)cc2[nH]1
InChIInChI=1S/C24H27N5O4/c1-13(2)29-21-16(20(27-29)23(32)33)11-24(12-19(21)30)6-8-28(9-7-24)22(31)15-4-5-17-18(10-15)26-14(3)25-17/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,25,26)(H,32,33)
InChIKeyCXFRAMHEQVKGIH-UHFFFAOYSA-N
XLogP3.40
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid?
The IUPAC name of 1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid (CID 162647925) is 1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid.
What is the SMILES notation for 1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid?
The canonical SMILES for 1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid is Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(c(C(=O)O)nn3C(C)C)C4)cc2[nH]1.
What is the InChIKey of 1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid?
The InChIKey is CXFRAMHEQVKGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-13(2)29-21-16(20(27-29)23(32)33)11-24(12-19(21)30)6-8-28(9-7-24)22(31)15-4-5-17-18(10-15)26-14(3)25-17/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,25,26)(H,32,33).
What are the key properties of 1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid?
1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methyl-3H-benzimidazole-5-carbonyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-3-carboxylic acid is sourced from PubChem (CID 162647925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).