tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate

C32H42FN5O3 — CID 155516124

IUPACtert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNCc2cc(-c3ccc(CN4CCOCC4)cc3)nc3ccc(F)cc23)CC1
InChIInChI=1S/C32H42FN5O3/c1-32(2,3)41-31(39)38-14-12-36(13-15-38)11-10-34-22-26-20-30(35-29-9-8-27(33)21-28(26)29)25-6-4-24(5-7-25)23-37-16-18-40-19-17-37/h4-9,20-21,34H,10-19,22-23H2,1-3H3
InChIKeyKLJQKKRNWJYWPH-UHFFFAOYSA-N
MW563.72 g/mol
LogP4.52
Rot. Bonds8

About tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate (PubChem CID 155516124) has the molecular formula C32H42FN5O3 and a molecular weight of 563.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate
PubChem CID155516124
Molecular FormulaC32H42FN5O3
Molecular Weight563.72 g/mol
Exact Mass563.33
IUPAC Nametert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNCc2cc(-c3ccc(CN4CCOCC4)cc3)nc3ccc(F)cc23)CC1
InChIInChI=1S/C32H42FN5O3/c1-32(2,3)41-31(39)38-14-12-36(13-15-38)11-10-34-22-26-20-30(35-29-9-8-27(33)21-28(26)29)25-6-4-24(5-7-25)23-37-16-18-40-19-17-37/h4-9,20-21,34H,10-19,22-23H2,1-3H3
InChIKeyKLJQKKRNWJYWPH-UHFFFAOYSA-N
XLogP4.52
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate (CID 155516124) is tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNCc2cc(-c3ccc(CN4CCOCC4)cc3)nc3ccc(F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is KLJQKKRNWJYWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN5O3/c1-32(2,3)41-31(39)38-14-12-36(13-15-38)11-10-34-22-26-20-30(35-29-9-8-27(33)21-28(26)29)25-6-4-24(5-7-25)23-37-16-18-40-19-17-37/h4-9,20-21,34H,10-19,22-23H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 563.72 g/mol, XLogP of 4.52, 8 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]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 155516124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).