3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone

C18H25ClN4O — CID 56814037

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
SMILESO=C(c1nc(N2CCCC2)ncc1Cl)N1CCCC2CCCCC21
InChIInChI=1S/C18H25ClN4O/c19-14-12-20-18(22-9-3-4-10-22)21-16(14)17(24)23-11-5-7-13-6-1-2-8-15(13)23/h12-13,15H,1-11H2
InChIKeyIBMUMKVNKOEOGU-UHFFFAOYSA-N
MW348.88 g/mol
LogP3.53
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone (PubChem CID 56814037) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
PubChem CID56814037
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
SMILESO=C(c1nc(N2CCCC2)ncc1Cl)N1CCCC2CCCCC21
InChIInChI=1S/C18H25ClN4O/c19-14-12-20-18(22-9-3-4-10-22)21-16(14)17(24)23-11-5-7-13-6-1-2-8-15(13)23/h12-13,15H,1-11H2
InChIKeyIBMUMKVNKOEOGU-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone (CID 56814037) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone is O=C(c1nc(N2CCCC2)ncc1Cl)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone?
The InChIKey is IBMUMKVNKOEOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O/c19-14-12-20-18(22-9-3-4-10-22)21-16(14)17(24)23-11-5-7-13-6-1-2-8-15(13)23/h12-13,15H,1-11H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone has a molecular weight of 348.88 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 56814037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).