[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate

C33H49N5O4 — CID 91143194

IUPAC[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate
SMILESCN(C)CCC1CCN(c2cc(C(=O)NCC3CCC(COC(=O)NC4CCOCC4)CC3)c3ccccc3n2)CC1
InChIInChI=1S/C33H49N5O4/c1-37(2)16-11-24-12-17-38(18-13-24)31-21-29(28-5-3-4-6-30(28)36-31)32(39)34-22-25-7-9-26(10-8-25)23-42-33(40)35-27-14-19-41-20-15-27/h3-6,21,24-27H,7-20,22-23H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyWNPXRPFYOJBULN-UHFFFAOYSA-N
MW579.79 g/mol
LogP4.84
Rot. Bonds10

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

[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate (PubChem CID 91143194) has the molecular formula C33H49N5O4 and a molecular weight of 579.79 g/mol. Its IUPAC name is [4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Name[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate
PubChem CID91143194
Molecular FormulaC33H49N5O4
Molecular Weight579.79 g/mol
Exact Mass579.38
IUPAC Name[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate
SMILESCN(C)CCC1CCN(c2cc(C(=O)NCC3CCC(COC(=O)NC4CCOCC4)CC3)c3ccccc3n2)CC1
InChIInChI=1S/C33H49N5O4/c1-37(2)16-11-24-12-17-38(18-13-24)31-21-29(28-5-3-4-6-30(28)36-31)32(39)34-22-25-7-9-26(10-8-25)23-42-33(40)35-27-14-19-41-20-15-27/h3-6,21,24-27H,7-20,22-23H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyWNPXRPFYOJBULN-UHFFFAOYSA-N
XLogP4.84
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.79
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R)-N-hydroxy-4-(4-((2-morpholinoquinolin-4-yl)methyl)benzamido)-tetrahydro-2H-pyran-3-carboxamide
CID 44431857
(3R,4R)-4-(4-((2-(dimethylamino)quinolin-4-yl)methyl)benzamido)-N-hydroxy-tetrahydro-2H-pyran-3-carboxamide
CID 44431858
tert-butyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56662691
tert-Butyl {[trans-4-({[(2-{4-[2-(dimethylamino)ethyl]piperidin-1-yl}quinolin-4-yl)carbonyl]amino}methyl)cyclohexyl]methyl}carbamate
CID 56662692
tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56662693
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
oxan-4-yl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56673074
2,2-Dimethylpropyl {[trans-4-({[(2-{4-[2-(dimethylamino)ethyl]piperidin-1-yl}quinolin-4-yl)carbonyl]amino}methyl)cyclohexyl]methyl}carbamate
CID 56673075
Tert-butyl [(trans-4-{[({2-[4-(2-hydroxyethyl)piperidin-1-yl]quinolin-4-yl}carbonyl)amino]methyl}cyclohexyl)-methyl]carbamate
CID 56679719
tert-Butyl {[trans-4-({[(2-{3-[2-(dimethylamino)ethoxy]azetidin-1-yl}quinolin-4-yl)carbonyl]amino}methyl)cyclohexyl]methyl}carbamate
CID 56679720
2-(morpholin-4-yl)-N-phenylquinoline-4-carboxamide
CID 659782
2-[(3,4-Dimethylphenyl)amino]-N-[3-(morpholin-4-YL)propyl]quinoline-4-carboxamide
CID 5074062

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate?
The IUPAC name of [4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate (CID 91143194) is [4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate.
What is the SMILES notation for [4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate?
The canonical SMILES for [4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate is CN(C)CCC1CCN(c2cc(C(=O)NCC3CCC(COC(=O)NC4CCOCC4)CC3)c3ccccc3n2)CC1.
What is the InChIKey of [4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate?
The InChIKey is WNPXRPFYOJBULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N5O4/c1-37(2)16-11-24-12-17-38(18-13-24)31-21-29(28-5-3-4-6-30(28)36-31)32(39)34-22-25-7-9-26(10-8-25)23-42-33(40)35-27-14-19-41-20-15-27/h3-6,21,24-27H,7-20,22-23H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of [4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate?
[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate has a molecular weight of 579.79 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate is sourced from PubChem (CID 91143194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).