ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate

C29H36ClN3O3 — CID 86621833

IUPACethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1
InChIInChI=1S/C29H36ClN3O3/c1-2-36-28(35)21-7-9-33(10-8-21)25-6-3-22-24(31-25)5-4-23(30)27(22)32-26(34)17-29-14-18-11-19(15-29)13-20(12-18)16-29/h3-6,18-21H,2,7-17H2,1H3,(H,32,34)
InChIKeyOSLAVHZEUGFEEI-UHFFFAOYSA-N
MW510.08 g/mol
LogP6.21
Rot. Bonds6

About ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate (PubChem CID 86621833) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate
PubChem CID86621833
Molecular FormulaC29H36ClN3O3
Molecular Weight510.08 g/mol
Exact Mass509.24
IUPAC Nameethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1
InChIInChI=1S/C29H36ClN3O3/c1-2-36-28(35)21-7-9-33(10-8-21)25-6-3-22-24(31-25)5-4-23(30)27(22)32-26(34)17-29-14-18-11-19(15-29)13-20(12-18)16-29/h3-6,18-21H,2,7-17H2,1H3,(H,32,34)
InChIKeyOSLAVHZEUGFEEI-UHFFFAOYSA-N
XLogP6.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-(1-adamantyl)-N-[2-(4-aminopiperidin-1-yl)-6-methylquinolin-5-yl]acetamide;hydrochloride
CID 10195445
2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate
CID 158633521
6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid
CID 160563241
2-(1-adamantyl)-N-[2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-6-methylquinolin-5-yl]acetamide;dihydrochloride
CID 69073345
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate
CID 68809358
N-(6-chloro-2-piperidin-1-ylquinolin-5-yl)-2-cyclohexylacetamide
CID 142972253
2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride
CID 69071923
ethyl 1-(6-methoxyquinolin-2-yl)piperidine-4-carboxylate
CID 141431671
6-amino-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 50806111
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide
CID 11222925
ethyl 1-(6-pyridin-4-ylquinolin-2-yl)piperidine-4-carboxylate;hydrochloride
CID 156801017

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate (CID 86621833) is ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1.
What is the InChIKey of ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate?
The InChIKey is OSLAVHZEUGFEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O3/c1-2-36-28(35)21-7-9-33(10-8-21)25-6-3-22-24(31-25)5-4-23(30)27(22)32-26(34)17-29-14-18-11-19(15-29)13-20(12-18)16-29/h3-6,18-21H,2,7-17H2,1H3,(H,32,34).
What are the key properties of ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 510.08 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloroquinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 86621833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).