ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate

C23H26N6O2 — CID 58547392

IUPACethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1
InChIInChI=1S/C23H26N6O2/c1-2-31-23(30)26-18-9-12-28(15-18)22-21(24-10-11-25-22)17-13-29(14-17)20-8-7-16-5-3-4-6-19(16)27-20/h3-8,10-11,17-18H,2,9,12-15H2,1H3,(H,26,30)
InChIKeyHUMWJVYQPDVTEX-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.95
Rot. Bonds5

About ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate

ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58547392) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID58547392
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Nameethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1
InChIInChI=1S/C23H26N6O2/c1-2-31-23(30)26-18-9-12-28(15-18)22-21(24-10-11-25-22)17-13-29(14-17)20-8-7-16-5-3-4-6-19(16)27-20/h3-8,10-11,17-18H,2,9,12-15H2,1H3,(H,26,30)
InChIKeyHUMWJVYQPDVTEX-UHFFFAOYSA-N
XLogP2.95
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate (CID 58547392) is ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate is CCOC(=O)NC1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1.
What is the InChIKey of ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is HUMWJVYQPDVTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-2-31-23(30)26-18-9-12-28(15-18)22-21(24-10-11-25-22)17-13-29(14-17)20-8-7-16-5-3-4-6-19(16)27-20/h3-8,10-11,17-18H,2,9,12-15H2,1H3,(H,26,30).
What are the key properties of ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 418.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58547392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).