[4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate

C33H43N5O5 — CID 91442195

IUPAC[4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate
SMILESCN(C)CCOc1ccc(-c2cc(C(=O)NCC3CCC(COC(=O)NC4CCOCC4)CC3)c3ccccc3n2)cn1
InChIInChI=1S/C33H43N5O5/c1-38(2)15-18-42-31-12-11-25(21-34-31)30-19-28(27-5-3-4-6-29(27)37-30)32(39)35-20-23-7-9-24(10-8-23)22-43-33(40)36-26-13-16-41-17-14-26/h3-6,11-12,19,21,23-24,26H,7-10,13-18,20,22H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyWIGOFZLIGSLJPW-UHFFFAOYSA-N
MW589.74 g/mol
LogP4.68
Rot. Bonds11

About [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate

[4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate (PubChem CID 91442195) has the molecular formula C33H43N5O5 and a molecular weight of 589.74 g/mol. Its IUPAC name is [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Name[4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate
PubChem CID91442195
Molecular FormulaC33H43N5O5
Molecular Weight589.74 g/mol
Exact Mass589.33
IUPAC Name[4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate
SMILESCN(C)CCOc1ccc(-c2cc(C(=O)NCC3CCC(COC(=O)NC4CCOCC4)CC3)c3ccccc3n2)cn1
InChIInChI=1S/C33H43N5O5/c1-38(2)15-18-42-31-12-11-25(21-34-31)30-19-28(27-5-3-4-6-29(27)37-30)32(39)35-20-23-7-9-24(10-8-23)22-43-33(40)36-26-13-16-41-17-14-26/h3-6,11-12,19,21,23-24,26H,7-10,13-18,20,22H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyWIGOFZLIGSLJPW-UHFFFAOYSA-N
XLogP4.68
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.74
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate with MolForge

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Related Compounds

[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-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 69027830
[4-[[[2-[6-(2-methoxyethylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 69029071
[4-[[[2-[3-[2-(dimethylamino)ethoxy]azetidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-tert-butylcarbamate
CID 90903790
tert-butyl-[[4-[[[2-(6-fluoro-3-pyridinyl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
CID 68877107
[4-[[[2-[4-(aminomethyl)phenyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 68875975
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methylcarbamic acid
CID 69025406
[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(2,2-dimethylpropyl)carbamate
CID 90732148
2-(3-carbamoylphenyl)-N-[[4-(methylaminomethyl)cyclohexyl]methyl]quinoline-4-carboxamide
CID 70991240
N-[3-(cyclopropylmethoxy)propyl]-2-phenylquinoline-4-carboxamide
CID 31850076
tert-butyl-[[4-[[[2-[6-(1-hydroxypropan-2-ylamino)-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamic acid
CID 68875253

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate?
The IUPAC name of [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate (CID 91442195) is [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate.
What is the SMILES notation for [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate?
The canonical SMILES for [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate is CN(C)CCOc1ccc(-c2cc(C(=O)NCC3CCC(COC(=O)NC4CCOCC4)CC3)c3ccccc3n2)cn1.
What is the InChIKey of [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate?
The InChIKey is WIGOFZLIGSLJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O5/c1-38(2)15-18-42-31-12-11-25(21-34-31)30-19-28(27-5-3-4-6-29(27)37-30)32(39)35-20-23-7-9-24(10-8-23)22-43-33(40)36-26-13-16-41-17-14-26/h3-6,11-12,19,21,23-24,26H,7-10,13-18,20,22H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate?
[4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate has a molecular weight of 589.74 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl N-(oxan-4-yl)carbamate is sourced from PubChem (CID 91442195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).