4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C25H27N7O3 — CID 57331748

IUPAC4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(C(=O)C3CCc4nc(-n5cnnn5)ccc43)CC2)ccc2c1COC2=O
InChIInChI=1S/C25H27N7O3/c1-16-17(2-3-20-21(16)14-35-25(20)34)8-9-30-10-12-31(13-11-30)24(33)19-4-6-22-18(19)5-7-23(27-22)32-15-26-28-29-32/h2-3,5,7,15,19H,4,6,8-14H2,1H3
InChIKeyMXTHMENPACHKIA-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.45
Rot. Bonds5

About 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 57331748) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID57331748
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCN(C(=O)C3CCc4nc(-n5cnnn5)ccc43)CC2)ccc2c1COC2=O
InChIInChI=1S/C25H27N7O3/c1-16-17(2-3-20-21(16)14-35-25(20)34)8-9-30-10-12-31(13-11-30)24(33)19-4-6-22-18(19)5-7-23(27-22)32-15-26-28-29-32/h2-3,5,7,15,19H,4,6,8-14H2,1H3
InChIKeyMXTHMENPACHKIA-UHFFFAOYSA-N
XLogP1.45
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 57331748) is 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCN(C(=O)C3CCc4nc(-n5cnnn5)ccc43)CC2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is MXTHMENPACHKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-16-17(2-3-20-21(16)14-35-25(20)34)8-9-30-10-12-31(13-11-30)24(33)19-4-6-22-18(19)5-7-23(27-22)32-15-26-28-29-32/h2-3,5,7,15,19H,4,6,8-14H2,1H3.
What are the key properties of 4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[4-[2-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 473.54 g/mol, XLogP of 1.45, 5 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-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 57331748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).