[5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate

C21H25N3O2 — CID 46843060

IUPAC[5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate
SMILESC#CCC1CCN(Cc2ccc(OC(=O)N(C)C)c3ncccc23)CC1
InChIInChI=1S/C21H25N3O2/c1-4-6-16-10-13-24(14-11-16)15-17-8-9-19(26-21(25)23(2)3)20-18(17)7-5-12-22-20/h1,5,7-9,12,16H,6,10-11,13-15H2,2-3H3
InChIKeyMWFWKUPHMMXSCQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.53
Rot. Bonds4

About [5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate

[5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate (PubChem CID 46843060) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate
PubChem CID46843060
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate
SMILESC#CCC1CCN(Cc2ccc(OC(=O)N(C)C)c3ncccc23)CC1
InChIInChI=1S/C21H25N3O2/c1-4-6-16-10-13-24(14-11-16)15-17-8-9-19(26-21(25)23(2)3)20-18(17)7-5-12-22-20/h1,5,7-9,12,16H,6,10-11,13-15H2,2-3H3
InChIKeyMWFWKUPHMMXSCQ-UHFFFAOYSA-N
XLogP3.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[[[8-(dimethylcarbamoyloxy)quinolin-5-yl]methyl-ethynylamino]methyl]quinolin-8-yl] N,N-dimethylcarbamate
CID 46862050
[5-(pyrrolidin-1-ylmethyl)quinolin-8-yl] 2-methylbenzoate
CID 5119641
[8-[[5-(dimethylcarbamoyloxy)quinolin-8-yl]methyl]quinolin-5-yl] N,N-dimethylcarbamate
CID 140575764
8-methoxy-5-(piperidin-1-ylmethyl)quinoline
CID 135293876
[5-(morpholin-4-ylmethyl)quinolin-8-yl] 4-methylbenzoate
CID 5119422
[5-[[ethyl(methyl)amino]methyl]quinolin-8-yl] piperidine-1-carboxylate
CID 91346957
1-[1-[(5-fluoroquinolin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 63249000
4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide
CID 168879290
1-pyrrolidin-1-yl-3-[1-(quinolin-5-ylmethyl)piperidin-4-yl]propan-1-one
CID 42521399
[2-(piperidin-1-ylmethyl)phenyl] N,N-dimethylcarbamate
CID 11043577
8-[[4-(dimethylamino)piperidin-1-yl]methyl]quinolin-5-amine
CID 43585624
ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate
CID 698137

Frequently Asked Questions

What is the IUPAC name of [5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate?
The IUPAC name of [5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate (CID 46843060) is [5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate is C#CCC1CCN(Cc2ccc(OC(=O)N(C)C)c3ncccc23)CC1.
What is the InChIKey of [5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate?
The InChIKey is MWFWKUPHMMXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-6-16-10-13-24(14-11-16)15-17-8-9-19(26-21(25)23(2)3)20-18(17)7-5-12-22-20/h1,5,7-9,12,16H,6,10-11,13-15H2,2-3H3.
What are the key properties of [5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate?
[5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate has a molecular weight of 351.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-prop-2-ynylpiperidin-1-yl)methyl]quinolin-8-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 46843060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).