2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide

C26H28N4O5 — CID 139668793

IUPAC2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide
SMILESCCCOc1ccc(NC(=O)CN2CCC(O)CC2)cc1-c1nc2c(oc3ccccc32)c(=O)[nH]1
InChIInChI=1S/C26H28N4O5/c1-2-13-34-20-8-7-16(27-22(32)15-30-11-9-17(31)10-12-30)14-19(20)25-28-23-18-5-3-4-6-21(18)35-24(23)26(33)29-25/h3-8,14,17,31H,2,9-13,15H2,1H3,(H,27,32)(H,28,29,33)
InChIKeyYGAUHMZOLMVRKC-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.52
Rot. Bonds7

About 2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide

2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide (PubChem CID 139668793) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide
PubChem CID139668793
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide
SMILESCCCOc1ccc(NC(=O)CN2CCC(O)CC2)cc1-c1nc2c(oc3ccccc32)c(=O)[nH]1
InChIInChI=1S/C26H28N4O5/c1-2-13-34-20-8-7-16(27-22(32)15-30-11-9-17(31)10-12-30)14-19(20)25-28-23-18-5-3-4-6-21(18)35-24(23)26(33)29-25/h3-8,14,17,31H,2,9-13,15H2,1H3,(H,27,32)(H,28,29,33)
InChIKeyYGAUHMZOLMVRKC-UHFFFAOYSA-N
XLogP3.52
TPSA120.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide (CID 139668793) is 2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide is CCCOc1ccc(NC(=O)CN2CCC(O)CC2)cc1-c1nc2c(oc3ccccc32)c(=O)[nH]1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide?
The InChIKey is YGAUHMZOLMVRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-2-13-34-20-8-7-16(27-22(32)15-30-11-9-17(31)10-12-30)14-19(20)25-28-23-18-5-3-4-6-21(18)35-24(23)26(33)29-25/h3-8,14,17,31H,2,9-13,15H2,1H3,(H,27,32)(H,28,29,33).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide?
2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide has a molecular weight of 476.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-N-[3-(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]acetamide is sourced from PubChem (CID 139668793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).