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

C26H28N6O3 — CID 57331188

IUPAC4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2C1CC1
InChIInChI=1S/C26H28N6O3/c33-24(15-18-1-6-21(7-2-18)32-17-27-28-29-32)31-13-11-30(12-14-31)10-9-20-5-8-22-23(16-35-26(22)34)25(20)19-3-4-19/h1-2,5-8,17,19H,3-4,9-16H2
InChIKeyLTOWPJRVFSJNJT-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.14
Rot. Bonds7

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

4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 57331188) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID57331188
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2C1CC1
InChIInChI=1S/C26H28N6O3/c33-24(15-18-1-6-21(7-2-18)32-17-27-28-29-32)31-13-11-30(12-14-31)10-9-20-5-8-22-23(16-35-26(22)34)25(20)19-3-4-19/h1-2,5-8,17,19H,3-4,9-16H2
InChIKeyLTOWPJRVFSJNJT-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 4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 57331188) is 4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2C1CC1.
What is the InChIKey of 4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is LTOWPJRVFSJNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c33-24(15-18-1-6-21(7-2-18)32-17-27-28-29-32)31-13-11-30(12-14-31)10-9-20-5-8-22-23(16-35-26(22)34)25(20)19-3-4-19/h1-2,5-8,17,19H,3-4,9-16H2.
What are the key properties of 4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
4-cyclopropyl-5-[2-[4-[2-[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 4-cyclopropyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 57331188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).