(2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide

C28H37N3O — CID 11525624

IUPAC(2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C28H37N3O/c32-27(26-12-6-19-31(26)22-23-8-2-1-3-9-23)29-17-7-18-30-20-15-28(16-21-30)14-13-24-10-4-5-11-25(24)28/h1-5,8-11,26H,6-7,12-22H2,(H,29,32)/t26-/m0/s1
InChIKeySXKJNRIJMAGHAV-SANMLTNESA-N
MW431.62 g/mol
LogP4.14
Rot. Bonds7

About (2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide

(2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide (PubChem CID 11525624) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is (2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide
PubChem CID11525624
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name(2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C28H37N3O/c32-27(26-12-6-19-31(26)22-23-8-2-1-3-9-23)29-17-7-18-30-20-15-28(16-21-30)14-13-24-10-4-5-11-25(24)28/h1-5,8-11,26H,6-7,12-22H2,(H,29,32)/t26-/m0/s1
InChIKeySXKJNRIJMAGHAV-SANMLTNESA-N
XLogP4.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide (CID 11525624) is (2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide is O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is SXKJNRIJMAGHAV-SANMLTNESA-N. The full InChI is InChI=1S/C28H37N3O/c32-27(26-12-6-19-31(26)22-23-8-2-1-3-9-23)29-17-7-18-30-20-15-28(16-21-30)14-13-24-10-4-5-11-25(24)28/h1-5,8-11,26H,6-7,12-22H2,(H,29,32)/t26-/m0/s1.
What are the key properties of (2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide?
(2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 431.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11525624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).