5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile

C19H22N4O3 — CID 131907059

IUPAC5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CCC3(CC2)CN(Cc2ccoc2)CCO3)c1
InChIInChI=1S/C19H22N4O3/c20-10-16-9-17(21-11-16)18(24)23-4-2-19(3-5-23)14-22(6-8-26-19)12-15-1-7-25-13-15/h1,7,9,11,13,21H,2-6,8,12,14H2
InChIKeyDKRJANBUAAJORW-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.99
Rot. Bonds3

About 5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile

5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 131907059) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID131907059
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CCC3(CC2)CN(Cc2ccoc2)CCO3)c1
InChIInChI=1S/C19H22N4O3/c20-10-16-9-17(21-11-16)18(24)23-4-2-19(3-5-23)14-22(6-8-26-19)12-15-1-7-25-13-15/h1,7,9,11,13,21H,2-6,8,12,14H2
InChIKeyDKRJANBUAAJORW-UHFFFAOYSA-N
XLogP1.99
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile (CID 131907059) is 5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(C(=O)N2CCC3(CC2)CN(Cc2ccoc2)CCO3)c1.
What is the InChIKey of 5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is DKRJANBUAAJORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c20-10-16-9-17(21-11-16)18(24)23-4-2-19(3-5-23)14-22(6-8-26-19)12-15-1-7-25-13-15/h1,7,9,11,13,21H,2-6,8,12,14H2.
What are the key properties of 5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 131907059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).