tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin

C21H24N4O2Sn — CID 155667779

IUPACtert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin
SMILESCC(C)(C)[Sn]c1cccc2nc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccc12
InChIInChI=1S/C17H15N4O2.C4H9.Sn/c18-10-13-5-3-9-21(13)16(22)11-19-17(23)15-8-7-12-4-1-2-6-14(12)20-15;1-4(2)3;/h1-2,6-8,13H,3,5,9,11H2,(H,19,23);1-3H3;/t13-;;/m0../s1
InChIKeyANKRJYPEROYGSS-GXKRWWSZSA-N
MW483.16 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin

tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin (PubChem CID 155667779) has the molecular formula C21H24N4O2Sn and a molecular weight of 483.16 g/mol. Its IUPAC name is tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin.

Molecular Properties

Compound Nametert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin
PubChem CID155667779
Molecular FormulaC21H24N4O2Sn
Molecular Weight483.16 g/mol
Exact Mass484.09
IUPAC Nametert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin
SMILESCC(C)(C)[Sn]c1cccc2nc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccc12
InChIInChI=1S/C17H15N4O2.C4H9.Sn/c18-10-13-5-3-9-21(13)16(22)11-19-17(23)15-8-7-12-4-1-2-6-14(12)20-15;1-4(2)3;/h1-2,6-8,13H,3,5,9,11H2,(H,19,23);1-3H3;/t13-;;/m0../s1
InChIKeyANKRJYPEROYGSS-GXKRWWSZSA-N
XLogP2.03
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.16
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin?
The IUPAC name of tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin (CID 155667779) is tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin.
What is the SMILES notation for tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin?
The canonical SMILES for tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin is CC(C)(C)[Sn]c1cccc2nc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccc12.
What is the InChIKey of tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin?
The InChIKey is ANKRJYPEROYGSS-GXKRWWSZSA-N. The full InChI is InChI=1S/C17H15N4O2.C4H9.Sn/c18-10-13-5-3-9-21(13)16(22)11-19-17(23)15-8-7-12-4-1-2-6-14(12)20-15;1-4(2)3;/h1-2,6-8,13H,3,5,9,11H2,(H,19,23);1-3H3;/t13-;;/m0../s1.
What are the key properties of tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin?
tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin has a molecular weight of 483.16 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-5-yl]tin is sourced from PubChem (CID 155667779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).