2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride

C21H32ClN3O3 — CID 130200787

IUPAC2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride
SMILESCCCN1C(=O)N(CC(=O)O)CC12CCC(c1ccccc1)(N(C)C)CC2.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-4-14-24-19(27)23(15-18(25)26)16-20(24)10-12-21(13-11-20,22(2)3)17-8-6-5-7-9-17;/h5-9H,4,10-16H2,1-3H3,(H,25,26);1H
InChIKeyJWYFNLUCVGDJIO-UHFFFAOYSA-N
MW409.96 g/mol
LogP3.41
Rot. Bonds6

About 2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride

2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride (PubChem CID 130200787) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride
PubChem CID130200787
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride
SMILESCCCN1C(=O)N(CC(=O)O)CC12CCC(c1ccccc1)(N(C)C)CC2.Cl
InChIInChI=1S/C21H31N3O3.ClH/c1-4-14-24-19(27)23(15-18(25)26)16-20(24)10-12-21(13-11-20,22(2)3)17-8-6-5-7-9-17;/h5-9H,4,10-16H2,1-3H3,(H,25,26);1H
InChIKeyJWYFNLUCVGDJIO-UHFFFAOYSA-N
XLogP3.41
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride (CID 130200787) is 2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride is CCCN1C(=O)N(CC(=O)O)CC12CCC(c1ccccc1)(N(C)C)CC2.Cl.
What is the InChIKey of 2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride?
The InChIKey is JWYFNLUCVGDJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.ClH/c1-4-14-24-19(27)23(15-18(25)26)16-20(24)10-12-21(13-11-20,22(2)3)17-8-6-5-7-9-17;/h5-9H,4,10-16H2,1-3H3,(H,25,26);1H.
What are the key properties of 2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride?
2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dimethylamino)-2-oxo-8-phenyl-1-propyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 130200787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).