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

C29H36N4O3 — CID 67324163

IUPACpropan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(OCc3cccc(N(C)C)c3)c2)CC1
InChIInChI=1S/C29H36N4O3/c1-22(2)36-29(34)27-12-7-13-30-28(27)33-16-14-32(15-17-33)20-23-8-6-11-26(19-23)35-21-24-9-5-10-25(18-24)31(3)4/h5-13,18-19,22H,14-17,20-21H2,1-4H3
InChIKeyVWSSXNFSGCXVDE-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.61
Rot. Bonds9

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

propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67324163) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67324163
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Namepropan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(OCc3cccc(N(C)C)c3)c2)CC1
InChIInChI=1S/C29H36N4O3/c1-22(2)36-29(34)27-12-7-13-30-28(27)33-16-14-32(15-17-33)20-23-8-6-11-26(19-23)35-21-24-9-5-10-25(18-24)31(3)4/h5-13,18-19,22H,14-17,20-21H2,1-4H3
InChIKeyVWSSXNFSGCXVDE-UHFFFAOYSA-N
XLogP4.61
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67324163) is propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(OCc3cccc(N(C)C)c3)c2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is VWSSXNFSGCXVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-22(2)36-29(34)27-12-7-13-30-28(27)33-16-14-32(15-17-33)20-23-8-6-11-26(19-23)35-21-24-9-5-10-25(18-24)31(3)4/h5-13,18-19,22H,14-17,20-21H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67324163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).