tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

C35H45FN4O4 — CID 58002034

IUPACtert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(OCc4ccc(F)cc4)CC3)nc3ccccc23)CC1
InChIInChI=1S/C35H45FN4O4/c1-35(2,3)44-34(42)38-22-25-10-8-24(9-11-25)21-37-33(41)30-20-32(39-31-7-5-4-6-29(30)31)40-18-16-28(17-19-40)43-23-26-12-14-27(36)15-13-26/h4-7,12-15,20,24-25,28H,8-11,16-19,21-23H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyYZZAMNQCTZNYNO-UHFFFAOYSA-N
MW604.77 g/mol
LogP6.62
Rot. Bonds9

About tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 58002034) has the molecular formula C35H45FN4O4 and a molecular weight of 604.77 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID58002034
Molecular FormulaC35H45FN4O4
Molecular Weight604.77 g/mol
Exact Mass604.34
IUPAC Nametert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(OCc4ccc(F)cc4)CC3)nc3ccccc23)CC1
InChIInChI=1S/C35H45FN4O4/c1-35(2,3)44-34(42)38-22-25-10-8-24(9-11-25)21-37-33(41)30-20-32(39-31-7-5-4-6-29(30)31)40-18-16-28(17-19-40)43-23-26-12-14-27(36)15-13-26/h4-7,12-15,20,24-25,28H,8-11,16-19,21-23H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyYZZAMNQCTZNYNO-UHFFFAOYSA-N
XLogP6.62
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 58002034) is tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(OCc4ccc(F)cc4)CC3)nc3ccccc23)CC1.
What is the InChIKey of tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is YZZAMNQCTZNYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN4O4/c1-35(2,3)44-34(42)38-22-25-10-8-24(9-11-25)21-37-33(41)30-20-32(39-31-7-5-4-6-29(30)31)40-18-16-28(17-19-40)43-23-26-12-14-27(36)15-13-26/h4-7,12-15,20,24-25,28H,8-11,16-19,21-23H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 604.77 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[2-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 58002034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).