4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C25H29N7O3 — CID 69087446

IUPAC4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1nc(-n2cnnn2)ccc1C(C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIInChI=1S/C25H29N7O3/c1-16-19(4-5-21-22(16)14-35-25(21)34)8-9-30-10-12-31(13-11-30)24(33)17(2)20-6-7-23(27-18(20)3)32-15-26-28-29-32/h4-7,15,17H,8-14H2,1-3H3
InChIKeyJSCCREKWGDELTQ-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.83
Rot. Bonds6

About 4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 69087446) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID69087446
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1nc(-n2cnnn2)ccc1C(C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIInChI=1S/C25H29N7O3/c1-16-19(4-5-21-22(16)14-35-25(21)34)8-9-30-10-12-31(13-11-30)24(33)17(2)20-6-7-23(27-18(20)3)32-15-26-28-29-32/h4-7,15,17H,8-14H2,1-3H3
InChIKeyJSCCREKWGDELTQ-UHFFFAOYSA-N
XLogP1.83
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 69087446) is 4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1nc(-n2cnnn2)ccc1C(C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1.
What is the InChIKey of 4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is JSCCREKWGDELTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-16-19(4-5-21-22(16)14-35-25(21)34)8-9-30-10-12-31(13-11-30)24(33)17(2)20-6-7-23(27-18(20)3)32-15-26-28-29-32/h4-7,15,17H,8-14H2,1-3H3.
What are the key properties of 4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 475.55 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[4-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).