2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid

C22H30N2O3 — CID 138000322

IUPAC2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid
SMILESO=C(O)CN1CCCCC(N2CCCC3(CCCc4ccccc43)C2)C1=O
InChIInChI=1S/C22H30N2O3/c25-20(26)15-23-13-4-3-10-19(21(23)27)24-14-6-12-22(16-24)11-5-8-17-7-1-2-9-18(17)22/h1-2,7,9,19H,3-6,8,10-16H2,(H,25,26)
InChIKeyPCRCWXUZNTZSIC-UHFFFAOYSA-N
MW370.49 g/mol
LogP2.82
Rot. Bonds3

About 2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid

2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid (PubChem CID 138000322) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid
PubChem CID138000322
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid
SMILESO=C(O)CN1CCCCC(N2CCCC3(CCCc4ccccc43)C2)C1=O
InChIInChI=1S/C22H30N2O3/c25-20(26)15-23-13-4-3-10-19(21(23)27)24-14-6-12-22(16-24)11-5-8-17-7-1-2-9-18(17)22/h1-2,7,9,19H,3-6,8,10-16H2,(H,25,26)
InChIKeyPCRCWXUZNTZSIC-UHFFFAOYSA-N
XLogP2.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid?
The IUPAC name of 2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid (CID 138000322) is 2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid is O=C(O)CN1CCCCC(N2CCCC3(CCCc4ccccc43)C2)C1=O.
What is the InChIKey of 2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid?
The InChIKey is PCRCWXUZNTZSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c25-20(26)15-23-13-4-3-10-19(21(23)27)24-14-6-12-22(16-24)11-5-8-17-7-1-2-9-18(17)22/h1-2,7,9,19H,3-6,8,10-16H2,(H,25,26).
What are the key properties of 2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid?
2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid has a molecular weight of 370.49 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3-spiro[2,3-dihydro-1H-naphthalene-4,3'-piperidine]-1'-ylazepan-1-yl)acetic acid is sourced from PubChem (CID 138000322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).