propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate

C26H37N3O3 — CID 67322885

IUPACpropan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
SMILESCCCOc1ccc(CN(CC)[C@@H]2CCN(c3nccc(C)c3C(=O)OC(C)C)C2)cc1
InChIInChI=1S/C26H37N3O3/c1-6-16-31-23-10-8-21(9-11-23)17-28(7-2)22-13-15-29(18-22)25-24(20(5)12-14-27-25)26(30)32-19(3)4/h8-12,14,19,22H,6-7,13,15-18H2,1-5H3/t22-/m1/s1
InChIKeyXALHPDZQLPOCCP-JOCHJYFZSA-N
MW439.60 g/mol
LogP4.84
Rot. Bonds10

About propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate

propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate (PubChem CID 67322885) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
PubChem CID67322885
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Namepropan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
SMILESCCCOc1ccc(CN(CC)[C@@H]2CCN(c3nccc(C)c3C(=O)OC(C)C)C2)cc1
InChIInChI=1S/C26H37N3O3/c1-6-16-31-23-10-8-21(9-11-23)17-28(7-2)22-13-15-29(18-22)25-24(20(5)12-14-27-25)26(30)32-19(3)4/h8-12,14,19,22H,6-7,13,15-18H2,1-5H3/t22-/m1/s1
InChIKeyXALHPDZQLPOCCP-JOCHJYFZSA-N
XLogP4.84
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate (CID 67322885) is propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate is CCCOc1ccc(CN(CC)[C@@H]2CCN(c3nccc(C)c3C(=O)OC(C)C)C2)cc1.
What is the InChIKey of propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The InChIKey is XALHPDZQLPOCCP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-6-16-31-23-10-8-21(9-11-23)17-28(7-2)22-13-15-29(18-22)25-24(20(5)12-14-27-25)26(30)32-19(3)4/h8-12,14,19,22H,6-7,13,15-18H2,1-5H3/t22-/m1/s1.
What are the key properties of propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 67322885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).