methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H31N3O4 — CID 55410566

IUPACmethyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CN1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C25H31N3O4/c1-31-25(30)23-17-20-7-5-6-8-21(20)18-28(23)24(29)19-27-13-11-26(12-14-27)15-16-32-22-9-3-2-4-10-22/h2-10,23H,11-19H2,1H3
InChIKeyACSYBLPNBVSDKA-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.81
Rot. Bonds7

About methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55410566) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55410566
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namemethyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CN1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C25H31N3O4/c1-31-25(30)23-17-20-7-5-6-8-21(20)18-28(23)24(29)19-27-13-11-26(12-14-27)15-16-32-22-9-3-2-4-10-22/h2-10,23H,11-19H2,1H3
InChIKeyACSYBLPNBVSDKA-UHFFFAOYSA-N
XLogP1.81
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55410566) is methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CN1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ACSYBLPNBVSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-31-25(30)23-17-20-7-5-6-8-21(20)18-28(23)24(29)19-27-13-11-26(12-14-27)15-16-32-22-9-3-2-4-10-22/h2-10,23H,11-19H2,1H3.
What are the key properties of methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55410566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).