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

C23H26ClN3O3 — CID 75671920

IUPACmethyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H26ClN3O3/c1-30-23(29)21-13-17-5-2-3-6-18(17)15-27(21)22(28)16-25-9-11-26(12-10-25)20-8-4-7-19(24)14-20/h2-8,14,21H,9-13,15-16H2,1H3
InChIKeyJGJZGZMZHRMPOP-UHFFFAOYSA-N
MW427.93 g/mol
LogP2.59
Rot. Bonds4

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

methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 75671920) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID75671920
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Namemethyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H26ClN3O3/c1-30-23(29)21-13-17-5-2-3-6-18(17)15-27(21)22(28)16-25-9-11-26(12-10-25)20-8-4-7-19(24)14-20/h2-8,14,21H,9-13,15-16H2,1H3
InChIKeyJGJZGZMZHRMPOP-UHFFFAOYSA-N
XLogP2.59
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410566
methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410979
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55411212
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824669
methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55830194
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 78782366
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 40842914

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 75671920) is methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is JGJZGZMZHRMPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-30-23(29)21-13-17-5-2-3-6-18(17)15-27(21)22(28)16-25-9-11-26(12-10-25)20-8-4-7-19(24)14-20/h2-8,14,21H,9-13,15-16H2,1H3.
What are the key properties of methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 427.93 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 75671920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).