6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

C23H25N7O4 — CID 69087539

IUPAC6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2cc(C(O)CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21
InChIInChI=1S/C23H25N7O4/c31-20(18-2-3-19-17(12-18)5-10-34-23(19)33)14-28-6-8-29(9-7-28)22(32)11-16-1-4-21(24-13-16)30-15-25-26-27-30/h1-4,12-13,15,20,31H,5-11,14H2
InChIKeyUOGUUQCUQXANJU-UHFFFAOYSA-N
MW463.50 g/mol
LogP0.19
Rot. Bonds6

About 6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 69087539) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID69087539
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2cc(C(O)CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21
InChIInChI=1S/C23H25N7O4/c31-20(18-2-3-19-17(12-18)5-10-34-23(19)33)14-28-6-8-29(9-7-28)22(32)11-16-1-4-21(24-13-16)30-15-25-26-27-30/h1-4,12-13,15,20,31H,5-11,14H2
InChIKeyUOGUUQCUQXANJU-UHFFFAOYSA-N
XLogP0.19
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 67515900
5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 123560220
3-[9-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
CID 123809951
2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
CID 123144475
4-ethyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087505
3-[1-[2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperidin-4-yl]-1-(4-methyl-5-oxo-2H-furan-3-yl)pyrrolidin-2-one
CID 122454048
(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
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one;5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 158674895
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557676
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003
5-[(1R)-1-hydroxy-2-[5-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557806
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 69087539) is 6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is O=C1OCCc2cc(C(O)CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21.
What is the InChIKey of 6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is UOGUUQCUQXANJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c31-20(18-2-3-19-17(12-18)5-10-34-23(19)33)14-28-6-8-29(9-7-28)22(32)11-16-1-4-21(24-13-16)30-15-25-26-27-30/h1-4,12-13,15,20,31H,5-11,14H2.
What are the key properties of 6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 463.50 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 69087539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).