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

C29H33N3O5 — CID 67322599

IUPACpropan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COc2cccc(CN3CCN(c4ncccc4C(=O)OC(C)C)CC3)c2)cc1
InChIInChI=1S/C29H33N3O5/c1-21(2)37-29(34)26-8-5-13-30-27(26)32-16-14-31(15-17-32)19-23-6-4-7-25(18-23)36-20-22-9-11-24(12-10-22)28(33)35-3/h4-13,18,21H,14-17,19-20H2,1-3H3
InChIKeyCLSMZVFGPJNYKG-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.33
Rot. Bonds9

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

propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322599) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322599
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Namepropan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COc2cccc(CN3CCN(c4ncccc4C(=O)OC(C)C)CC3)c2)cc1
InChIInChI=1S/C29H33N3O5/c1-21(2)37-29(34)26-8-5-13-30-27(26)32-16-14-31(15-17-32)19-23-6-4-7-25(18-23)36-20-22-9-11-24(12-10-22)28(33)35-3/h4-13,18,21H,14-17,19-20H2,1-3H3
InChIKeyCLSMZVFGPJNYKG-UHFFFAOYSA-N
XLogP4.33
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324163
propan-2-yl 2-[4-[[3-[(2,5-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324269
propan-2-yl 2-[4-[[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322731
propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 123197876
propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67323388
propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322918
propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53339108
propan-2-yl 2-[4-[[4-[(4-methoxyphenyl)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 159232746
propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324124
propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322466
propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322959
propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 67322452

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322599) is propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(COc2cccc(CN3CCN(c4ncccc4C(=O)OC(C)C)CC3)c2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is CLSMZVFGPJNYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-21(2)37-29(34)26-8-5-13-30-27(26)32-16-14-31(15-17-32)19-23-6-4-7-25(18-23)36-20-22-9-11-24(12-10-22)28(33)35-3/h4-13,18,21H,14-17,19-20H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 4.33, 9 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-[[3-[(4-methoxycarbonylphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).