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

C24H27N7O3 — CID 67515900

IUPAC3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESCC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1
InChIInChI=1S/C24H27N7O3/c1-17-12-20-13-18(2-4-21(20)24(33)34-17)6-7-29-8-10-30(11-9-29)23(32)14-19-3-5-22(25-15-19)31-16-26-27-28-31/h2-5,13,15-17H,6-12,14H2,1H3
InChIKeyPEFDPLMGWUUXPJ-UHFFFAOYSA-N
MW461.53 g/mol
LogP1.09
Rot. Bonds6

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

3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 67515900) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID67515900
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESCC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1
InChIInChI=1S/C24H27N7O3/c1-17-12-20-13-18(2-4-21(20)24(33)34-17)6-7-29-8-10-30(11-9-29)23(32)14-19-3-5-22(25-15-19)31-16-26-27-28-31/h2-5,13,15-17H,6-12,14H2,1H3
InChIKeyPEFDPLMGWUUXPJ-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(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
6-[1-hydroxy-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 69087539
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
1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
CID 57331242
(3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 124925289
6-[2-[4-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]isochromen-1-one
CID 57331622
[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
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
4-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
CID 67518221
4-methyl-3-[9-[2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2H-furan-5-one
CID 144877180

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 67515900) is 3-methyl-6-[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 3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc2C(=O)O1.
What is the InChIKey of 3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is PEFDPLMGWUUXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-17-12-20-13-18(2-4-21(20)24(33)34-17)6-7-29-8-10-30(11-9-29)23(32)14-19-3-5-22(25-15-19)31-16-26-27-28-31/h2-5,13,15-17H,6-12,14H2,1H3.
What are the key properties of 3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 461.53 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 67515900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).