1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid

C22H30N2O2 — CID 172897271

IUPAC1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid
SMILESC1=CC2(CCN(CCN3C[C@H]4CC[C@@H]3C4)CC2)c2ccccc21.O=CO
InChIInChI=1S/C21H28N2.CH2O2/c1-2-4-20-18(3-1)7-8-21(20)9-11-22(12-10-21)13-14-23-16-17-5-6-19(23)15-17;2-1-3/h1-4,7-8,17,19H,5-6,9-16H2;1H,(H,2,3)/t17-,19+;/m0./s1
InChIKeyYSHCJIJUMFIXAM-JUOYHRLASA-N
MW354.49 g/mol
LogP3.23
Rot. Bonds3

About 1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid

1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid (PubChem CID 172897271) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid.

Molecular Properties

Compound Name1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid
PubChem CID172897271
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid
SMILESC1=CC2(CCN(CCN3C[C@H]4CC[C@@H]3C4)CC2)c2ccccc21.O=CO
InChIInChI=1S/C21H28N2.CH2O2/c1-2-4-20-18(3-1)7-8-21(20)9-11-22(12-10-21)13-14-23-16-17-5-6-19(23)15-17;2-1-3/h1-4,7-8,17,19H,5-6,9-16H2;1H,(H,2,3)/t17-,19+;/m0./s1
InChIKeyYSHCJIJUMFIXAM-JUOYHRLASA-N
XLogP3.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid?
The IUPAC name of 1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid (CID 172897271) is 1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid.
What is the SMILES notation for 1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid?
The canonical SMILES for 1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid is C1=CC2(CCN(CCN3C[C@H]4CC[C@@H]3C4)CC2)c2ccccc21.O=CO.
What is the InChIKey of 1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid?
The InChIKey is YSHCJIJUMFIXAM-JUOYHRLASA-N. The full InChI is InChI=1S/C21H28N2.CH2O2/c1-2-4-20-18(3-1)7-8-21(20)9-11-22(12-10-21)13-14-23-16-17-5-6-19(23)15-17;2-1-3/h1-4,7-8,17,19H,5-6,9-16H2;1H,(H,2,3)/t17-,19+;/m0./s1.
What are the key properties of 1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid?
1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid has a molecular weight of 354.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]spiro[indene-1,4'-piperidine];formic acid is sourced from PubChem (CID 172897271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).