tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate

C34H53N5O4 — CID 143826002

IUPACtert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate
SMILESCN(C)CC(O)CC1CCN(c2cc(C(=O)NCCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIInChI=1S/C34H53N5O4/c1-34(2,3)43-33(42)36-22-26-12-10-24(11-13-26)14-17-35-32(41)29-21-31(37-30-9-7-6-8-28(29)30)39-18-15-25(16-19-39)20-27(40)23-38(4)5/h6-9,21,24-27,40H,10-20,22-23H2,1-5H3,(H,35,41)(H,36,42)
InChIKeyJWWNOKLEXXLFRB-UHFFFAOYSA-N
MW595.83 g/mol
LogP5.21
Rot. Bonds11

About tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate (PubChem CID 143826002) has the molecular formula C34H53N5O4 and a molecular weight of 595.83 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate
PubChem CID143826002
Molecular FormulaC34H53N5O4
Molecular Weight595.83 g/mol
Exact Mass595.41
IUPAC Nametert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate
SMILESCN(C)CC(O)CC1CCN(c2cc(C(=O)NCCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIInChI=1S/C34H53N5O4/c1-34(2,3)43-33(42)36-22-26-12-10-24(11-13-26)14-17-35-32(41)29-21-31(37-30-9-7-6-8-28(29)30)39-18-15-25(16-19-39)20-27(40)23-38(4)5/h6-9,21,24-27,40H,10-20,22-23H2,1-5H3,(H,35,41)(H,36,42)
InChIKeyJWWNOKLEXXLFRB-UHFFFAOYSA-N
XLogP5.21
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[[2-[4-(2-hydroxy-3-pyrrolidin-1-ylpropyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 86637050
tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56679719
2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]-N-methylquinoline-4-carboxamide
CID 70991134
tert-butyl N-[[4-[[[2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56669554
[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(2,2-dimethylpropyl)carbamate
CID 90732148
N-(cyclohexylmethyl)-2-[4-[2-(2-fluoroethylamino)ethyl]piperidin-1-yl]quinoline-4-carboxamide
CID 89126049
[4-[[[2-[4-(2-oxoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 87609015
[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate
CID 91143194
[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate
CID 90903790
tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 58001986
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
tert-butyl N-[[1-[3-(cyclopropylamino)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 71632454

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate (CID 143826002) is tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate is CN(C)CC(O)CC1CCN(c2cc(C(=O)NCCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1.
What is the InChIKey of tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate?
The InChIKey is JWWNOKLEXXLFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O4/c1-34(2,3)43-33(42)36-22-26-12-10-24(11-13-26)14-17-35-32(41)29-21-31(37-30-9-7-6-8-28(29)30)39-18-15-25(16-19-39)20-27(40)23-38(4)5/h6-9,21,24-27,40H,10-20,22-23H2,1-5H3,(H,35,41)(H,36,42).
What are the key properties of tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate has a molecular weight of 595.83 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[[2-[4-[3-(dimethylamino)-2-hydroxypropyl]piperidin-1-yl]quinoline-4-carbonyl]amino]ethyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 143826002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).