[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate

C29H29N3O4 — CID 145113139

IUPAC[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate
SMILESCOc1ccc(CN2CCN(c3ccc(OC(=O)c4cc5ccccc5cn4)cc3)CC2)cc1OC
InChIInChI=1S/C29H29N3O4/c1-34-27-12-7-21(17-28(27)35-2)20-31-13-15-32(16-14-31)24-8-10-25(11-9-24)36-29(33)26-18-22-5-3-4-6-23(22)19-30-26/h3-12,17-19H,13-16,20H2,1-2H3
InChIKeyNPGRFDRVJGDRNP-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.79
Rot. Bonds7

About [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate

[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate (PubChem CID 145113139) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate
PubChem CID145113139
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate
SMILESCOc1ccc(CN2CCN(c3ccc(OC(=O)c4cc5ccccc5cn4)cc3)CC2)cc1OC
InChIInChI=1S/C29H29N3O4/c1-34-27-12-7-21(17-28(27)35-2)20-31-13-15-32(16-14-31)24-8-10-25(11-9-24)36-29(33)26-18-22-5-3-4-6-23(22)19-30-26/h3-12,17-19H,13-16,20H2,1-2H3
InChIKeyNPGRFDRVJGDRNP-UHFFFAOYSA-N
XLogP4.79
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride
CID 18403872
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate
CID 145113228
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
CID 145113346
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145113085
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane
CID 145113172
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate?
The IUPAC name of [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate (CID 145113139) is [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate.
What is the SMILES notation for [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate?
The canonical SMILES for [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate is COc1ccc(CN2CCN(c3ccc(OC(=O)c4cc5ccccc5cn4)cc3)CC2)cc1OC.
What is the InChIKey of [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate?
The InChIKey is NPGRFDRVJGDRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-34-27-12-7-21(17-28(27)35-2)20-31-13-15-32(16-14-31)24-8-10-25(11-9-24)36-29(33)26-18-22-5-3-4-6-23(22)19-30-26/h3-12,17-19H,13-16,20H2,1-2H3.
What are the key properties of [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate?
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate is sourced from PubChem (CID 145113139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).