2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one

C22H35N5O2 — CID 97279786

IUPAC2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H](C(=O)N1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1)N1CCCC1
InChIInChI=1S/C22H35N5O2/c1-19(25-11-2-3-12-25)21(29)26-14-7-22(8-15-26)6-5-20(28)27(17-22)13-4-10-24-16-9-23-18-24/h9,16,18-19H,2-8,10-15,17H2,1H3/t19-/m0/s1
InChIKeyQSWIMBWSRLYZGW-IBGZPJMESA-N
MW401.56 g/mol
LogP1.99
Rot. Bonds6

About 2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97279786) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97279786
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H](C(=O)N1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1)N1CCCC1
InChIInChI=1S/C22H35N5O2/c1-19(25-11-2-3-12-25)21(29)26-14-7-22(8-15-26)6-5-20(28)27(17-22)13-4-10-24-16-9-23-18-24/h9,16,18-19H,2-8,10-15,17H2,1H3/t19-/m0/s1
InChIKeyQSWIMBWSRLYZGW-IBGZPJMESA-N
XLogP1.99
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(2R)-2-hydroxybutanoyl]-2-(3-imidazol-1-ylpropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97136061
6-[2-(3-imidazol-1-ylpropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-2-carboxylic acid
CID 72900574
2-(3-methoxypropyl)-9-[2-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72934308
8-(3-imidazol-1-ylpropanoyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70732876
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
2-methyl-9-[2-(4-methylpiperazin-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 86283463
9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72872525
9-(2-pyrazol-1-ylpropanoyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72859036
N,N-diethyl-3-oxo-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72918249
(5R)-1-(3-imidazol-1-ylpropyl)-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
CID 97152133
2-(2-hydroxyethyl)-9-(2-pyrazol-1-ylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72846712

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97279786) is 2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one is C[C@@H](C(=O)N1CCC2(CCC(=O)N(CCCn3ccnc3)C2)CC1)N1CCCC1.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is QSWIMBWSRLYZGW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N5O2/c1-19(25-11-2-3-12-25)21(29)26-14-7-22(8-15-26)6-5-20(28)27(17-22)13-4-10-24-16-9-23-18-24/h9,16,18-19H,2-8,10-15,17H2,1H3/t19-/m0/s1.
What are the key properties of 2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 401.56 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-9-[(2S)-2-pyrrolidin-1-ylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97279786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).