(2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide

C28H37N5O3 — CID 56955030

IUPAC(2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide
SMILESCC(=O)N1CCC(n2nc([C@H]3CCCN3C(=O)NCc3ccccc3)c3c2CC(C)(C)CC3=O)CC1
InChIInChI=1S/C28H37N5O3/c1-19(34)31-14-11-21(12-15-31)33-23-16-28(2,3)17-24(35)25(23)26(30-33)22-10-7-13-32(22)27(36)29-18-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-18H2,1-3H3,(H,29,36)/t22-/m1/s1
InChIKeyRQBJEYJGVXVUNH-JOCHJYFZSA-N
MW491.64 g/mol
LogP4.27
Rot. Bonds4

About (2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide

(2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide (PubChem CID 56955030) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is (2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide
PubChem CID56955030
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name(2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide
SMILESCC(=O)N1CCC(n2nc([C@H]3CCCN3C(=O)NCc3ccccc3)c3c2CC(C)(C)CC3=O)CC1
InChIInChI=1S/C28H37N5O3/c1-19(34)31-14-11-21(12-15-31)33-23-16-28(2,3)17-24(35)25(23)26(30-33)22-10-7-13-32(22)27(36)29-18-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-18H2,1-3H3,(H,29,36)/t22-/m1/s1
InChIKeyRQBJEYJGVXVUNH-JOCHJYFZSA-N
XLogP4.27
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 90564298
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
N-benzyl-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 24664542
N-benzyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 5214054
N-benzyl-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxamide
CID 47256655
N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688
(2S)-N-benzyl-2-(1-methylbenzimidazol-2-yl)piperidine-1-carboxamide
CID 51966220
N-benzyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 71192982
(2S)-N-benzyl-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057942
1-hexyl-6,6-dimethyl-3-[(2R)-1-(3-methylbut-2-enoyl)pyrrolidin-2-yl]-5,7-dihydroindazol-4-one
CID 56955135
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide
CID 93076759

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide (CID 56955030) is (2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide is CC(=O)N1CCC(n2nc([C@H]3CCCN3C(=O)NCc3ccccc3)c3c2CC(C)(C)CC3=O)CC1.
What is the InChIKey of (2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide?
The InChIKey is RQBJEYJGVXVUNH-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-19(34)31-14-11-21(12-15-31)33-23-16-28(2,3)17-24(35)25(23)26(30-33)22-10-7-13-32(22)27(36)29-18-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-18H2,1-3H3,(H,29,36)/t22-/m1/s1.
What are the key properties of (2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide?
(2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-benzylpyrrolidine-1-carboxamide is sourced from PubChem (CID 56955030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).