benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H31N3O3 — CID 160982494

IUPACbenzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)CCN1CCN(c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)CC1
InChIInChI=1S/C25H31N3O3/c1-20(29)10-12-26-14-16-27(17-15-26)24-9-5-8-22-11-13-28(18-23(22)24)25(30)31-19-21-6-3-2-4-7-21/h2-9H,10-19H2,1H3
InChIKeySZRSFQBHUHCPKO-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.48
Rot. Bonds6

About benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 160982494) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID160982494
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namebenzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)CCN1CCN(c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)CC1
InChIInChI=1S/C25H31N3O3/c1-20(29)10-12-26-14-16-27(17-15-26)24-9-5-8-22-11-13-28(18-23(22)24)25(30)31-19-21-6-3-2-4-7-21/h2-9H,10-19H2,1H3
InChIKeySZRSFQBHUHCPKO-UHFFFAOYSA-N
XLogP3.48
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 8-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129021433
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 159058886
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029324

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 160982494) is benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)CCN1CCN(c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)CC1.
What is the InChIKey of benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SZRSFQBHUHCPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-20(29)10-12-26-14-16-27(17-15-26)24-9-5-8-22-11-13-28(18-23(22)24)25(30)31-19-21-6-3-2-4-7-21/h2-9H,10-19H2,1H3.
What are the key properties of benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[4-(3-oxobutyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 160982494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).