[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone

C22H23N9O2 — CID 69087479

IUPAC[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone
SMILESO=C(C1CCc2cc(-n3cnnn3)ncc21)N1CCN(CCc2ccc3nonc3c2)CC1
InChIInChI=1S/C22H23N9O2/c32-22(17-3-2-16-12-21(23-13-18(16)17)31-14-24-27-28-31)30-9-7-29(8-10-30)6-5-15-1-4-19-20(11-15)26-33-25-19/h1,4,11-14,17H,2-3,5-10H2
InChIKeyWHVNDLFICVIGLA-UHFFFAOYSA-N
MW445.49 g/mol
LogP1.01
Rot. Bonds5

About [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone

[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone (PubChem CID 69087479) has the molecular formula C22H23N9O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone.

Molecular Properties

Compound Name[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone
PubChem CID69087479
Molecular FormulaC22H23N9O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone
SMILESO=C(C1CCc2cc(-n3cnnn3)ncc21)N1CCN(CCc2ccc3nonc3c2)CC1
InChIInChI=1S/C22H23N9O2/c32-22(17-3-2-16-12-21(23-13-18(16)17)31-14-24-27-28-31)30-9-7-29(8-10-30)6-5-15-1-4-19-20(11-15)26-33-25-19/h1,4,11-14,17H,2-3,5-10H2
InChIKeyWHVNDLFICVIGLA-UHFFFAOYSA-N
XLogP1.01
TPSA118.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone with MolForge

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Related Compounds

(3S)-3-methyl-6-[2-[4-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 69087527
1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
CID 57331242
6-[2-[4-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]-1,4-diazepan-1-yl]ethyl]isochromen-1-one
CID 123416970
4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid
CID 67517173
methyl (7R)-3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carboxylate
CID 124584612
3-[(3S,9aS)-8-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2,6-difluorobenzonitrile
CID 90297948
3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 67515900
1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 57331370
4-methyl-5-[2-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-7-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-3H-2-benzofuran-1-one
CID 123973010
(3R)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one;(3S)-3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 159917360
6-[2-[1-[5-(tetrazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperidin-4-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 71516780
[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 15166395

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone?
The IUPAC name of [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone (CID 69087479) is [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone.
What is the SMILES notation for [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone?
The canonical SMILES for [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone is O=C(C1CCc2cc(-n3cnnn3)ncc21)N1CCN(CCc2ccc3nonc3c2)CC1.
What is the InChIKey of [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone?
The InChIKey is WHVNDLFICVIGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O2/c32-22(17-3-2-16-12-21(23-13-18(16)17)31-14-24-27-28-31)30-9-7-29(8-10-30)6-5-15-1-4-19-20(11-15)26-33-25-19/h1,4,11-14,17H,2-3,5-10H2.
What are the key properties of [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone?
[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone has a molecular weight of 445.49 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone is sourced from PubChem (CID 69087479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).