3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol

C17H24N2OS — CID 56893045

IUPAC3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2CCC3(CCNCC3)CC2)s1
InChIInChI=1S/C17H24N2OS/c20-13-1-2-15-3-4-16(21-15)14-19-11-7-17(8-12-19)5-9-18-10-6-17/h3-4,18,20H,5-14H2
InChIKeyUDGKNHPQNAQFRC-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.06
Rot. Bonds2

About 3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol

3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 56893045) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
PubChem CID56893045
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2CCC3(CCNCC3)CC2)s1
InChIInChI=1S/C17H24N2OS/c20-13-1-2-15-3-4-16(21-15)14-19-11-7-17(8-12-19)5-9-18-10-6-17/h3-4,18,20H,5-14H2
InChIKeyUDGKNHPQNAQFRC-UHFFFAOYSA-N
XLogP2.06
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol (CID 56893045) is 3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol is OCC#Cc1ccc(CN2CCC3(CCNCC3)CC2)s1.
What is the InChIKey of 3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is UDGKNHPQNAQFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c20-13-1-2-15-3-4-16(21-15)14-19-11-7-17(8-12-19)5-9-18-10-6-17/h3-4,18,20H,5-14H2.
What are the key properties of 3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol?
3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 304.46 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 56893045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).