5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C26H28N6O3 — CID 67517817

IUPAC5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4C4CC4)CC3)ccc21
InChIInChI=1S/C26H28N6O3/c33-25(14-20-4-5-22(32-17-27-28-29-32)15-24(20)19-2-3-19)31-11-9-30(10-12-31)8-7-18-1-6-23-21(13-18)16-35-26(23)34/h1,4-6,13,15,17,19H,2-3,7-12,14,16H2
InChIKeyVHNOBVZYSXQXNE-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.14
Rot. Bonds7

About 5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 67517817) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID67517817
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4C4CC4)CC3)ccc21
InChIInChI=1S/C26H28N6O3/c33-25(14-20-4-5-22(32-17-27-28-29-32)15-24(20)19-2-3-19)31-11-9-30(10-12-31)8-7-18-1-6-23-21(13-18)16-35-26(23)34/h1,4-6,13,15,17,19H,2-3,7-12,14,16H2
InChIKeyVHNOBVZYSXQXNE-UHFFFAOYSA-N
XLogP2.14
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 67517817) is 5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4C4CC4)CC3)ccc21.
What is the InChIKey of 5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is VHNOBVZYSXQXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c33-25(14-20-4-5-22(32-17-27-28-29-32)15-24(20)19-2-3-19)31-11-9-30(10-12-31)8-7-18-1-6-23-21(13-18)16-35-26(23)34/h1,4-6,13,15,17,19H,2-3,7-12,14,16H2.
What are the key properties of 5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 472.55 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[2-cyclopropyl-4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 67517817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).