1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C16H25N3O2 — CID 91922229

IUPAC1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC(CO)C2(CCN(Cc3ccc[nH]3)CC2)C1
InChIInChI=1S/C16H25N3O2/c1-13(21)19-9-14(11-20)16(12-19)4-7-18(8-5-16)10-15-3-2-6-17-15/h2-3,6,14,17,20H,4-5,7-12H2,1H3
InChIKeyFVVGXRIDCVYFCL-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.07
Rot. Bonds3

About 1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91922229) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID91922229
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC(CO)C2(CCN(Cc3ccc[nH]3)CC2)C1
InChIInChI=1S/C16H25N3O2/c1-13(21)19-9-14(11-20)16(12-19)4-7-18(8-5-16)10-15-3-2-6-17-15/h2-3,6,14,17,20H,4-5,7-12H2,1H3
InChIKeyFVVGXRIDCVYFCL-UHFFFAOYSA-N
XLogP1.07
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 91922229) is 1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1CC(CO)C2(CCN(Cc3ccc[nH]3)CC2)C1.
What is the InChIKey of 1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is FVVGXRIDCVYFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(21)19-9-14(11-20)16(12-19)4-7-18(8-5-16)10-15-3-2-6-17-15/h2-3,6,14,17,20H,4-5,7-12H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 291.39 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91922229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).