[5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate

C28H27N5O4 — CID 46862050

IUPAC[5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate
SMILESC#CN(Cc1ccc(OC(=O)N(C)C)c2ncccc12)Cc1ccc(OC(=O)N(C)C)c2ncccc12
InChIInChI=1S/C28H27N5O4/c1-6-33(17-19-11-13-23(36-27(34)31(2)3)25-21(19)9-7-15-29-25)18-20-12-14-24(37-28(35)32(4)5)26-22(20)10-8-16-30-26/h1,7-16H,17-18H2,2-5H3
InChIKeyUHTWTWBCIJNKOA-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.50
Rot. Bonds6

About [5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate

[5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate (PubChem CID 46862050) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is [5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate
PubChem CID46862050
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name[5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate
SMILESC#CN(Cc1ccc(OC(=O)N(C)C)c2ncccc12)Cc1ccc(OC(=O)N(C)C)c2ncccc12
InChIInChI=1S/C28H27N5O4/c1-6-33(17-19-11-13-23(36-27(34)31(2)3)25-21(19)9-7-15-29-25)18-20-12-14-24(37-28(35)32(4)5)26-22(20)10-8-16-30-26/h1,7-16H,17-18H2,2-5H3
InChIKeyUHTWTWBCIJNKOA-UHFFFAOYSA-N
XLogP4.50
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[8-[[5-(dimethylcarbamoyloxy)quinolin-8-yl]methyl]quinolin-5-yl] N,N-dimethylcarbamate
CID 140575764
[5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate
CID 46843060
[5-[[ethyl(methyl)amino]methyl]quinolin-8-yl] piperidine-1-carboxylate
CID 91346957
(5-chloroquinolin-8-yl) N,N-diethylcarbamate
CID 712597
2-[[8-(methoxymethoxy)quinolin-5-yl]methyl-methylamino]acetic acid
CID 68660527
3-[(8-methoxyquinolin-5-yl)methyl-methylamino]-N-propan-2-ylpropanamide
CID 91828636
[5-[[methyl(prop-2-ynyl)amino]methyl]quinolin-8-yl] N-(3,5-dimethyl-1-adamantyl)carbamate
CID 46861941
N-[(8-methoxyquinolin-5-yl)methyl]hydroxylamine
CID 117292523
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 77089417
1-[(8-methoxyquinolin-5-yl)methyl]-1-methyl-3-[(2S)-2-methylbutyl]urea
CID 126435880
5-[(dimethylamino)methyl]quinolin-8-ol
CID 5118731

Frequently Asked Questions

What is the IUPAC name of [5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate?
The IUPAC name of [5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate (CID 46862050) is [5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate is C#CN(Cc1ccc(OC(=O)N(C)C)c2ncccc12)Cc1ccc(OC(=O)N(C)C)c2ncccc12.
What is the InChIKey of [5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate?
The InChIKey is UHTWTWBCIJNKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-6-33(17-19-11-13-23(36-27(34)31(2)3)25-21(19)9-7-15-29-25)18-20-12-14-24(37-28(35)32(4)5)26-22(20)10-8-16-30-26/h1,7-16H,17-18H2,2-5H3.
What are the key properties of [5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate?
[5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate has a molecular weight of 497.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 46862050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).