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

C24H27N7O3 — CID 69087541

IUPAC4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H27N7O3/c1-16(19-4-5-20-21(17(19)2)14-34-24(20)33)13-29-7-9-30(10-8-29)23(32)11-18-3-6-22(25-12-18)31-15-26-27-28-31/h3-6,12,15-16H,7-11,13-14H2,1-2H3
InChIKeyJNXIDSMXBWTVGA-UHFFFAOYSA-N
MW461.53 g/mol
LogP1.53
Rot. Bonds6

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

4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one (PubChem CID 69087541) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
PubChem CID69087541
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
SMILESCc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C24H27N7O3/c1-16(19-4-5-20-21(17(19)2)14-34-24(20)33)13-29-7-9-30(10-8-29)23(32)11-18-3-6-22(25-12-18)31-15-26-27-28-31/h3-6,12,15-16H,7-11,13-14H2,1-2H3
InChIKeyJNXIDSMXBWTVGA-UHFFFAOYSA-N
XLogP1.53
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one (CID 69087541) is 4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one is Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
The InChIKey is JNXIDSMXBWTVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-16(19-4-5-20-21(17(19)2)14-34-24(20)33)13-29-7-9-30(10-8-29)23(32)11-18-3-6-22(25-12-18)31-15-26-27-28-31/h3-6,12,15-16H,7-11,13-14H2,1-2H3.
What are the key properties of 4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one?
4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one has a molecular weight of 461.53 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69087541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).