1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one

C18H23NO2S — CID 171139357

IUPAC1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(CO)cs1)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23NO2S/c20-10-15-8-17(22-11-15)1-2-18(21)19-9-14-4-12-3-13(5-14)7-16(19)6-12/h1-2,8,11-14,16,20H,3-7,9-10H2
InChIKeyXBUBEACYTNBJSD-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.29
Rot. Bonds3

About 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one

1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 171139357) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID171139357
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(CO)cs1)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23NO2S/c20-10-15-8-17(22-11-15)1-2-18(21)19-9-14-4-12-3-13(5-14)7-16(19)6-12/h1-2,8,11-14,16,20H,3-7,9-10H2
InChIKeyXBUBEACYTNBJSD-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one (CID 171139357) is 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one is O=C(C=Cc1cc(CO)cs1)N1CC2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is XBUBEACYTNBJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c20-10-15-8-17(22-11-15)1-2-18(21)19-9-14-4-12-3-13(5-14)7-16(19)6-12/h1-2,8,11-14,16,20H,3-7,9-10H2.
What are the key properties of 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one has a molecular weight of 317.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171139357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).