ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate

C29H35N3O6 — CID 26319972

IUPACethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNC[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C29H35N3O6/c1-4-36-29(33)19-11-13-32(14-12-19)28-20(15-22-23(34-2)9-10-26(35-3)27(22)31-28)16-30-17-21-18-37-24-7-5-6-8-25(24)38-21/h5-10,15,19,21,30H,4,11-14,16-18H2,1-3H3/t21-/m0/s1
InChIKeyPHOITYIZFVTWGR-NRFANRHFSA-N
MW521.61 g/mol
LogP3.96
Rot. Bonds9

About ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate (PubChem CID 26319972) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate
PubChem CID26319972
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Nameethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNC[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C29H35N3O6/c1-4-36-29(33)19-11-13-32(14-12-19)28-20(15-22-23(34-2)9-10-26(35-3)27(22)31-28)16-30-17-21-18-37-24-7-5-6-8-25(24)38-21/h5-10,15,19,21,30H,4,11-14,16-18H2,1-3H3/t21-/m0/s1
InChIKeyPHOITYIZFVTWGR-NRFANRHFSA-N
XLogP3.96
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831251
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351720
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
CID 47008140
ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate
CID 38160699
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 32555469
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 38165020
ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 664715
ethyl 1-[N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157750

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate (CID 26319972) is ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNC[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate?
The InChIKey is PHOITYIZFVTWGR-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-4-36-29(33)19-11-13-32(14-12-19)28-20(15-22-23(34-2)9-10-26(35-3)27(22)31-28)16-30-17-21-18-37-24-7-5-6-8-25(24)38-21/h5-10,15,19,21,30H,4,11-14,16-18H2,1-3H3/t21-/m0/s1.
What are the key properties of ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 521.61 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 26319972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).