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

C27H32N6O3 — CID 57331213

IUPAC6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C(C)(C)C3)ccc2C(=O)O1
InChIInChI=1S/C27H32N6O3/c1-19-14-22-15-21(6-9-24(22)26(35)36-19)10-11-31-12-13-32(27(2,3)17-31)25(34)16-20-4-7-23(8-5-20)33-18-28-29-30-33/h4-9,15,18-19H,10-14,16-17H2,1-3H3
InChIKeyWGJGSMUXRZLMHU-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.47
Rot. Bonds6

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

6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 57331213) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID57331213
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C(C)(C)C3)ccc2C(=O)O1
InChIInChI=1S/C27H32N6O3/c1-19-14-22-15-21(6-9-24(22)26(35)36-19)10-11-31-12-13-32(27(2,3)17-31)25(34)16-20-4-7-23(8-5-20)33-18-28-29-30-33/h4-9,15,18-19H,10-14,16-17H2,1-3H3
InChIKeyWGJGSMUXRZLMHU-UHFFFAOYSA-N
XLogP2.47
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one (CID 57331213) is 6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is CC1Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)C(C)(C)C3)ccc2C(=O)O1.
What is the InChIKey of 6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is WGJGSMUXRZLMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-19-14-22-15-21(6-9-24(22)26(35)36-19)10-11-31-12-13-32(27(2,3)17-31)25(34)16-20-4-7-23(8-5-20)33-18-28-29-30-33/h4-9,15,18-19H,10-14,16-17H2,1-3H3.
What are the key properties of 6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one?
6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 488.59 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3,3-dimethyl-4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 57331213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).