tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate

C31H36N4O4 — CID 58316048

IUPACtert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)C4CCCC4)nc3)ccc2n1
InChIInChI=1S/C31H36N4O4/c1-31(2,3)39-30(38)35-16-6-9-26(35)27(36)18-24-13-10-22-17-21(11-14-25(22)33-24)23-12-15-28(32-19-23)34-29(37)20-7-4-5-8-20/h10-15,17,19-20,26H,4-9,16,18H2,1-3H3,(H,32,34,37)/t26-/m0/s1
InChIKeyISXQHJZQJFIBHA-SANMLTNESA-N
MW528.65 g/mol
LogP5.94
Rot. Bonds6

About tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 58316048) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
PubChem CID58316048
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Nametert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)C4CCCC4)nc3)ccc2n1
InChIInChI=1S/C31H36N4O4/c1-31(2,3)39-30(38)35-16-6-9-26(35)27(36)18-24-13-10-22-17-21(11-14-25(22)33-24)23-12-15-28(32-19-23)34-29(37)20-7-4-5-8-20/h10-15,17,19-20,26H,4-9,16,18H2,1-3H3,(H,32,34,37)/t26-/m0/s1
InChIKeyISXQHJZQJFIBHA-SANMLTNESA-N
XLogP5.94
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate (CID 58316048) is tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)C4CCCC4)nc3)ccc2n1.
What is the InChIKey of tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is ISXQHJZQJFIBHA-SANMLTNESA-N. The full InChI is InChI=1S/C31H36N4O4/c1-31(2,3)39-30(38)35-16-6-9-26(35)27(36)18-24-13-10-22-17-21(11-14-25(22)33-24)23-12-15-28(32-19-23)34-29(37)20-7-4-5-8-20/h10-15,17,19-20,26H,4-9,16,18H2,1-3H3,(H,32,34,37)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[6-[6-(cyclopentanecarbonylamino)-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58316048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).