9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C22H32N4O2 — CID 97148800

IUPAC9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CC[C@@H](C(=O)N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)C1
InChIInChI=1S/C22H32N4O2/c1-24-12-6-19(16-24)21(28)25-14-8-22(9-15-25)7-2-20(27)26(17-22)13-5-18-3-10-23-11-4-18/h3-4,10-11,19H,2,5-9,12-17H2,1H3/t19-/m1/s1
InChIKeyKJOHHAPASRSEPH-LJQANCHMSA-N
MW384.52 g/mol
LogP1.81
Rot. Bonds4

About 9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97148800) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97148800
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CC[C@@H](C(=O)N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)C1
InChIInChI=1S/C22H32N4O2/c1-24-12-6-19(16-24)21(28)25-14-8-22(9-15-25)7-2-20(27)26(17-22)13-5-18-3-10-23-11-4-18/h3-4,10-11,19H,2,5-9,12-17H2,1H3/t19-/m1/s1
InChIKeyKJOHHAPASRSEPH-LJQANCHMSA-N
XLogP1.81
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-3-oxo-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72918249
9-(2-hydroxy-3-methylbutanoyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72874579
9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72843227
9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72872525
9-[(2R)-2-hydroxybutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97122526
9-(6-oxopiperazine-2-carbonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72939438
2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 86284128
2-benzyl-9-[(4S)-1-methyl-2-oxoimidazolidine-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97135499
9-(3-methylsulfanylpropanoyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72888632
3-oxo-N-propyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72877044
9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
CID 154898118
9-[(1R,3S)-3-aminocyclopentanecarbonyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 133131311

Frequently Asked Questions

What is the IUPAC name of 9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97148800) is 9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is CN1CC[C@@H](C(=O)N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)C1.
What is the InChIKey of 9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KJOHHAPASRSEPH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-24-12-6-19(16-24)21(28)25-14-8-22(9-15-25)7-2-20(27)26(17-22)13-5-18-3-10-23-11-4-18/h3-4,10-11,19H,2,5-9,12-17H2,1H3/t19-/m1/s1.
What are the key properties of 9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 384.52 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97148800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).