2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid

C29H29N5O4 — CID 172806380

IUPAC2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid
SMILESCC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3nc4ccc(-c5ccccc5C(=O)O)cc4[nH]3)CC1)C2
InChIInChI=1S/C29H29N5O4/c1-17(2)34-25-19(16-30-34)14-29(15-24(25)35)9-11-33(12-10-29)27(36)26-31-22-8-7-18(13-23(22)32-26)20-5-3-4-6-21(20)28(37)38/h3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,31,32)(H,37,38)
InChIKeyROLLSFUKCGMYKU-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.76
Rot. Bonds4

About 2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid

2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid (PubChem CID 172806380) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid
PubChem CID172806380
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid
SMILESCC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3nc4ccc(-c5ccccc5C(=O)O)cc4[nH]3)CC1)C2
InChIInChI=1S/C29H29N5O4/c1-17(2)34-25-19(16-30-34)14-29(15-24(25)35)9-11-33(12-10-29)27(36)26-31-22-8-7-18(13-23(22)32-26)20-5-3-4-6-21(20)28(37)38/h3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,31,32)(H,37,38)
InChIKeyROLLSFUKCGMYKU-UHFFFAOYSA-N
XLogP4.76
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid?
The IUPAC name of 2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid (CID 172806380) is 2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid?
The canonical SMILES for 2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid is CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3nc4ccc(-c5ccccc5C(=O)O)cc4[nH]3)CC1)C2.
What is the InChIKey of 2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid?
The InChIKey is ROLLSFUKCGMYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-17(2)34-25-19(16-30-34)14-29(15-24(25)35)9-11-33(12-10-29)27(36)26-31-22-8-7-18(13-23(22)32-26)20-5-3-4-6-21(20)28(37)38/h3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,31,32)(H,37,38).
What are the key properties of 2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid?
2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid has a molecular weight of 511.58 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-3H-benzimidazol-5-yl]benzoic acid is sourced from PubChem (CID 172806380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).