tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate

C32H40FN5O4 — CID 132569643

IUPACtert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3ccc(F)cc23)CC1
InChIInChI=1S/C32H40FN5O4/c1-32(2,3)42-31(40)38-14-12-36(13-15-38)11-10-34-30(39)27-21-29(35-28-9-8-25(33)20-26(27)28)24-6-4-23(5-7-24)22-37-16-18-41-19-17-37/h4-9,20-21H,10-19,22H2,1-3H3,(H,34,39)
InChIKeyDKIDFFZABBWTPQ-UHFFFAOYSA-N
MW577.70 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 132569643) has the molecular formula C32H40FN5O4 and a molecular weight of 577.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID132569643
Molecular FormulaC32H40FN5O4
Molecular Weight577.70 g/mol
Exact Mass577.31
IUPAC Nametert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3ccc(F)cc23)CC1
InChIInChI=1S/C32H40FN5O4/c1-32(2,3)42-31(40)38-14-12-36(13-15-38)11-10-34-30(39)27-21-29(35-28-9-8-25(33)20-26(27)28)24-6-4-23(5-7-24)22-37-16-18-41-19-17-37/h4-9,20-21H,10-19,22H2,1-3H3,(H,34,39)
InChIKeyDKIDFFZABBWTPQ-UHFFFAOYSA-N
XLogP4.16
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 132569643) is tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3ccc(F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is DKIDFFZABBWTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O4/c1-32(2,3)42-31(40)38-14-12-36(13-15-38)11-10-34-30(39)27-21-29(35-28-9-8-25(33)20-26(27)28)24-6-4-23(5-7-24)22-37-16-18-41-19-17-37/h4-9,20-21H,10-19,22H2,1-3H3,(H,34,39).
What are the key properties of tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 577.70 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinoline-4-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 132569643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).