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

C27H39N3O3 — CID 77266892

IUPACpropan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
SMILESCCN(Cc1cccc(OCC(C)C)c1)C1CCN(c2nccc(C)c2C(=O)OC(C)C)C1
InChIInChI=1S/C27H39N3O3/c1-7-29(16-22-9-8-10-24(15-22)32-18-19(2)3)23-12-14-30(17-23)26-25(21(6)11-13-28-26)27(31)33-20(4)5/h8-11,13,15,19-20,23H,7,12,14,16-18H2,1-6H3
InChIKeyMQFOZKXCYRGQBP-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.09
Rot. Bonds10

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

propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate (PubChem CID 77266892) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
PubChem CID77266892
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Namepropan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
SMILESCCN(Cc1cccc(OCC(C)C)c1)C1CCN(c2nccc(C)c2C(=O)OC(C)C)C1
InChIInChI=1S/C27H39N3O3/c1-7-29(16-22-9-8-10-24(15-22)32-18-19(2)3)23-12-14-30(17-23)26-25(21(6)11-13-28-26)27(31)33-20(4)5/h8-11,13,15,19-20,23H,7,12,14,16-18H2,1-6H3
InChIKeyMQFOZKXCYRGQBP-UHFFFAOYSA-N
XLogP5.09
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.09
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-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate (CID 77266892) is propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate is CCN(Cc1cccc(OCC(C)C)c1)C1CCN(c2nccc(C)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
The InChIKey is MQFOZKXCYRGQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-7-29(16-22-9-8-10-24(15-22)32-18-19(2)3)23-12-14-30(17-23)26-25(21(6)11-13-28-26)27(31)33-20(4)5/h8-11,13,15,19-20,23H,7,12,14,16-18H2,1-6H3.
What are the key properties of propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate?
propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate has a molecular weight of 453.63 g/mol, XLogP of 5.09, 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-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 77266892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).