N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide

C30H39N3O3S — CID 10414380

IUPACN-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1ccccn1)C2
InChIInChI=1S/C30H39N3O3S/c1-28(2)23-11-13-30(28,26(19-23)32-27(34)20-24-8-5-6-16-31-24)21-37(35,36)33-17-14-29(15-18-33)12-10-22-7-3-4-9-25(22)29/h3-9,16,23,26H,10-15,17-21H2,1-2H3,(H,32,34)/t23-,26+,30-/m1/s1
InChIKeyGPHPGBKCXLZEMD-RHSVSJCASA-N
MW521.73 g/mol
LogP4.24
Rot. Bonds6

About N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide

N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide (PubChem CID 10414380) has the molecular formula C30H39N3O3S and a molecular weight of 521.73 g/mol. Its IUPAC name is N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide
PubChem CID10414380
Molecular FormulaC30H39N3O3S
Molecular Weight521.73 g/mol
Exact Mass521.27
IUPAC NameN-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1ccccn1)C2
InChIInChI=1S/C30H39N3O3S/c1-28(2)23-11-13-30(28,26(19-23)32-27(34)20-24-8-5-6-16-31-24)21-37(35,36)33-17-14-29(15-18-33)12-10-22-7-3-4-9-25(22)29/h3-9,16,23,26H,10-15,17-21H2,1-2H3,(H,32,34)/t23-,26+,30-/m1/s1
InChIKeyGPHPGBKCXLZEMD-RHSVSJCASA-N
XLogP4.24
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.73
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide (CID 10414380) is N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1ccccn1)C2.
What is the InChIKey of N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide?
The InChIKey is GPHPGBKCXLZEMD-RHSVSJCASA-N. The full InChI is InChI=1S/C30H39N3O3S/c1-28(2)23-11-13-30(28,26(19-23)32-27(34)20-24-8-5-6-16-31-24)21-37(35,36)33-17-14-29(15-18-33)12-10-22-7-3-4-9-25(22)29/h3-9,16,23,26H,10-15,17-21H2,1-2H3,(H,32,34)/t23-,26+,30-/m1/s1.
What are the key properties of N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide?
N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide has a molecular weight of 521.73 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 10414380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).