ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate

C26H34N4O4 — CID 102228605

IUPACethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCCC2C2CCCN2Cc2cc(C(=O)OCC)ccn2)c1
InChIInChI=1S/C26H34N4O4/c1-3-33-25(31)19-9-11-27-21(15-19)17-29-13-5-7-23(29)24-8-6-14-30(24)18-22-16-20(10-12-28-22)26(32)34-4-2/h9-12,15-16,23-24H,3-8,13-14,17-18H2,1-2H3
InChIKeyDQJSWCPYNKUHEU-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.46
Rot. Bonds9

About ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate

ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 102228605) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate
PubChem CID102228605
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Nameethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCCC2C2CCCN2Cc2cc(C(=O)OCC)ccn2)c1
InChIInChI=1S/C26H34N4O4/c1-3-33-25(31)19-9-11-27-21(15-19)17-29-13-5-7-23(29)24-8-6-14-30(24)18-22-16-20(10-12-28-22)26(32)34-4-2/h9-12,15-16,23-24H,3-8,13-14,17-18H2,1-2H3
InChIKeyDQJSWCPYNKUHEU-UHFFFAOYSA-N
XLogP3.46
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate (CID 102228605) is ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN2CCCC2C2CCCN2Cc2cc(C(=O)OCC)ccn2)c1.
What is the InChIKey of ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is DQJSWCPYNKUHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-3-33-25(31)19-9-11-27-21(15-19)17-29-13-5-7-23(29)24-8-6-14-30(24)18-22-16-20(10-12-28-22)26(32)34-4-2/h9-12,15-16,23-24H,3-8,13-14,17-18H2,1-2H3.
What are the key properties of ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate?
ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 102228605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).