benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H26N4O2 — CID 118396204

IUPACbenzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(c2ccc(C#N)c3c2CN(C(=O)OCc2ccccc2)CC3)CCN1
InChIInChI=1S/C23H26N4O2/c1-17-14-26(12-10-25-17)22-8-7-19(13-24)20-9-11-27(15-21(20)22)23(28)29-16-18-5-3-2-4-6-18/h2-8,17,25H,9-12,14-16H2,1H3
InChIKeyOZHYXLPFPSIHRD-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.05
Rot. Bonds3

About benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118396204) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118396204
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Namebenzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(c2ccc(C#N)c3c2CN(C(=O)OCc2ccccc2)CC3)CCN1
InChIInChI=1S/C23H26N4O2/c1-17-14-26(12-10-25-17)22-8-7-19(13-24)20-9-11-27(15-21(20)22)23(28)29-16-18-5-3-2-4-6-18/h2-8,17,25H,9-12,14-16H2,1H3
InChIKeyOZHYXLPFPSIHRD-UHFFFAOYSA-N
XLogP3.05
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118396204) is benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1CN(c2ccc(C#N)c3c2CN(C(=O)OCc2ccccc2)CC3)CCN1.
What is the InChIKey of benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OZHYXLPFPSIHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17-14-26(12-10-25-17)22-8-7-19(13-24)20-9-11-27(15-21(20)22)23(28)29-16-18-5-3-2-4-6-18/h2-8,17,25H,9-12,14-16H2,1H3.
What are the key properties of benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-cyano-8-(3-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118396204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).