2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine

C50H49ClN12 — CID 157086488

IUPAC2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine
SMILESClc1nccnc1C1CN(c2ccc3ccccc3n2)C1.c1cncc(C2CCN(c3nccnc3C3CN(c4ccc5ccccc5n4)C3)C2)c1.c1cncc(C2CCNC2)c1
InChIInChI=1S/C25H24N6.C16H13ClN4.C9H12N2/c1-2-6-22-18(4-1)7-8-23(29-22)31-16-21(17-31)24-25(28-12-11-27-24)30-13-9-20(15-30)19-5-3-10-26-14-19;17-16-15(18-7-8-19-16)12-9-21(10-12)14-6-5-11-3-1-2-4-13(11)20-14;1-2-8(6-10-4-1)9-3-5-11-7-9/h1-8,10-12,14,20-21H,9,13,15-17H2;1-8,12H,9-10H2;1-2,4,6,9,11H,3,5,7H2
InChIKeyAEDLYXOSABAASS-UHFFFAOYSA-N
MW853.48 g/mol
LogP8.46
Rot. Bonds7

About 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine

2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine (PubChem CID 157086488) has the molecular formula C50H49ClN12 and a molecular weight of 853.48 g/mol. Its IUPAC name is 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine.

Molecular Properties

Compound Name2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine
PubChem CID157086488
Molecular FormulaC50H49ClN12
Molecular Weight853.48 g/mol
Exact Mass852.39
IUPAC Name2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine
SMILESClc1nccnc1C1CN(c2ccc3ccccc3n2)C1.c1cncc(C2CCN(c3nccnc3C3CN(c4ccc5ccccc5n4)C3)C2)c1.c1cncc(C2CCNC2)c1
InChIInChI=1S/C25H24N6.C16H13ClN4.C9H12N2/c1-2-6-22-18(4-1)7-8-23(29-22)31-16-21(17-31)24-25(28-12-11-27-24)30-13-9-20(15-30)19-5-3-10-26-14-19;17-16-15(18-7-8-19-16)12-9-21(10-12)14-6-5-11-3-1-2-4-13(11)20-14;1-2-8(6-10-4-1)9-3-5-11-7-9/h1-8,10-12,14,20-21H,9,13,15-17H2;1-8,12H,9-10H2;1-2,4,6,9,11H,3,5,7H2
InChIKeyAEDLYXOSABAASS-UHFFFAOYSA-N
XLogP8.46
TPSA124.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.48
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine?
The IUPAC name of 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine (CID 157086488) is 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine.
What is the SMILES notation for 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine?
The canonical SMILES for 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine is Clc1nccnc1C1CN(c2ccc3ccccc3n2)C1.c1cncc(C2CCN(c3nccnc3C3CN(c4ccc5ccccc5n4)C3)C2)c1.c1cncc(C2CCNC2)c1.
What is the InChIKey of 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine?
The InChIKey is AEDLYXOSABAASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6.C16H13ClN4.C9H12N2/c1-2-6-22-18(4-1)7-8-23(29-22)31-16-21(17-31)24-25(28-12-11-27-24)30-13-9-20(15-30)19-5-3-10-26-14-19;17-16-15(18-7-8-19-16)12-9-21(10-12)14-6-5-11-3-1-2-4-13(11)20-14;1-2-8(6-10-4-1)9-3-5-11-7-9/h1-8,10-12,14,20-21H,9,13,15-17H2;1-8,12H,9-10H2;1-2,4,6,9,11H,3,5,7H2.
What are the key properties of 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine?
2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine has a molecular weight of 853.48 g/mol, XLogP of 8.46, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]quinoline;2-[3-[3-(3-pyridin-3-ylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline;3-pyrrolidin-3-ylpyridine is sourced from PubChem (CID 157086488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).