ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate

C25H35N3O4 — CID 45214546

IUPACethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNC2CCCC2)C1
InChIInChI=1S/C25H35N3O4/c1-4-32-25(29)17-8-7-11-28(16-17)24-19(15-26-20-9-5-6-10-20)12-18-13-22(30-2)23(31-3)14-21(18)27-24/h12-14,17,20,26H,4-11,15-16H2,1-3H3
InChIKeyOCUYOHPUDAKFKT-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.06
Rot. Bonds8

About ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate

ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate (PubChem CID 45214546) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
PubChem CID45214546
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nameethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNC2CCCC2)C1
InChIInChI=1S/C25H35N3O4/c1-4-32-25(29)17-8-7-11-28(16-17)24-19(15-26-20-9-5-6-10-20)12-18-13-22(30-2)23(31-3)14-21(18)27-24/h12-14,17,20,26H,4-11,15-16H2,1-3H3
InChIKeyOCUYOHPUDAKFKT-UHFFFAOYSA-N
XLogP4.06
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[3-[[(4-fluorophenyl)methylamino]methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
CID 118756066
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142332
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-[5-amino-6-(ethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19135200
ethyl (3S)-1-(6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)piperidine-3-carboxylate
CID 51904879
ethyl (3R)-1-(5,6-dimethoxy-1H-indole-2-carbonyl)piperidine-3-carboxylate
CID 7578621
ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate
CID 169214498
N-cyclopropyl-1-(6,7-dimethoxyquinazolin-4-yl)piperidine-3-carboxamide
CID 165435283

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate (CID 45214546) is ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc3cc(OC)c(OC)cc3cc2CNC2CCCC2)C1.
What is the InChIKey of ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate?
The InChIKey is OCUYOHPUDAKFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-4-32-25(29)17-8-7-11-28(16-17)24-19(15-26-20-9-5-6-10-20)12-18-13-22(30-2)23(31-3)14-21(18)27-24/h12-14,17,20,26H,4-11,15-16H2,1-3H3.
What are the key properties of ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate?
ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 45214546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).