2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C17H28N4O2 — CID 70707317

IUPAC2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2CCC3(CCC(=O)N(CCCO)C3)CC2)[nH]1
InChIInChI=1S/C17H28N4O2/c1-14-11-18-15(19-14)12-20-8-5-17(6-9-20)4-3-16(23)21(13-17)7-2-10-22/h11,22H,2-10,12-13H2,1H3,(H,18,19)
InChIKeyMKIZFOYELHPAGG-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.31
Rot. Bonds5

About 2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70707317) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70707317
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2CCC3(CCC(=O)N(CCCO)C3)CC2)[nH]1
InChIInChI=1S/C17H28N4O2/c1-14-11-18-15(19-14)12-20-8-5-17(6-9-20)4-3-16(23)21(13-17)7-2-10-22/h11,22H,2-10,12-13H2,1H3,(H,18,19)
InChIKeyMKIZFOYELHPAGG-UHFFFAOYSA-N
XLogP1.31
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70707317) is 2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1cnc(CN2CCC3(CCC(=O)N(CCCO)C3)CC2)[nH]1.
What is the InChIKey of 2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is MKIZFOYELHPAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-14-11-18-15(19-14)12-20-8-5-17(6-9-20)4-3-16(23)21(13-17)7-2-10-22/h11,22H,2-10,12-13H2,1H3,(H,18,19).
What are the key properties of 2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 320.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-9-[(5-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70707317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).