propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C29H35N3O5 — CID 67322918

IUPACpropan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOc1ccc(COc2ccc(CN3CCN(c4ncccc4C(=O)OC(C)C)CC3)cc2)cc1OC
InChIInChI=1S/C29H35N3O5/c1-21(2)37-29(33)25-6-5-13-30-28(25)32-16-14-31(15-17-32)19-22-7-10-24(11-8-22)36-20-23-9-12-26(34-3)27(18-23)35-4/h5-13,18,21H,14-17,19-20H2,1-4H3
InChIKeyLACXLTMNDHUQEE-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.57
Rot. Bonds10

About propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322918) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322918
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Namepropan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOc1ccc(COc2ccc(CN3CCN(c4ncccc4C(=O)OC(C)C)CC3)cc2)cc1OC
InChIInChI=1S/C29H35N3O5/c1-21(2)37-29(33)25-6-5-13-30-28(25)32-16-14-31(15-17-32)19-22-7-10-24(11-8-22)36-20-23-9-12-26(34-3)27(18-23)35-4/h5-13,18,21H,14-17,19-20H2,1-4H3
InChIKeyLACXLTMNDHUQEE-UHFFFAOYSA-N
XLogP4.57
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322918) is propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is COc1ccc(COc2ccc(CN3CCN(c4ncccc4C(=O)OC(C)C)CC3)cc2)cc1OC.
What is the InChIKey of propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is LACXLTMNDHUQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-21(2)37-29(33)25-6-5-13-30-28(25)32-16-14-31(15-17-32)19-22-7-10-24(11-8-22)36-20-23-9-12-26(34-3)27(18-23)35-4/h5-13,18,21H,14-17,19-20H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).