2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone

C27H35N5O — CID 58137338

IUPAC2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone
SMILESO=C(CC1C2CC3CC(C2)CC1C3)N1CCC2(CC1)CC(Cc1nn[nH]n1)c1ccccc12
InChIInChI=1S/C27H35N5O/c33-26(15-23-19-10-17-9-18(12-19)13-20(23)11-17)32-7-5-27(6-8-32)16-21(14-25-28-30-31-29-25)22-3-1-2-4-24(22)27/h1-4,17-21,23H,5-16H2,(H,28,29,30,31)
InChIKeySYSRZCZWWUSOCN-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.25
Rot. Bonds4

About 2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone

2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone (PubChem CID 58137338) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone
PubChem CID58137338
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone
SMILESO=C(CC1C2CC3CC(C2)CC1C3)N1CCC2(CC1)CC(Cc1nn[nH]n1)c1ccccc12
InChIInChI=1S/C27H35N5O/c33-26(15-23-19-10-17-9-18(12-19)13-20(23)11-17)32-7-5-27(6-8-32)16-21(14-25-28-30-31-29-25)22-3-1-2-4-24(22)27/h1-4,17-21,23H,5-16H2,(H,28,29,30,31)
InChIKeySYSRZCZWWUSOCN-UHFFFAOYSA-N
XLogP4.25
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone (CID 58137338) is 2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone is O=C(CC1C2CC3CC(C2)CC1C3)N1CCC2(CC1)CC(Cc1nn[nH]n1)c1ccccc12.
What is the InChIKey of 2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone?
The InChIKey is SYSRZCZWWUSOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c33-26(15-23-19-10-17-9-18(12-19)13-20(23)11-17)32-7-5-27(6-8-32)16-21(14-25-28-30-31-29-25)22-3-1-2-4-24(22)27/h1-4,17-21,23H,5-16H2,(H,28,29,30,31).
What are the key properties of 2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone?
2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone has a molecular weight of 445.61 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-[1-(2H-tetrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 58137338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).