methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate

C25H26ClN3O5 — CID 20817864

IUPACmethyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n(C)c1=O
InChIInChI=1S/C25H26ClN3O5/c1-28-19-5-4-16(26)12-18(19)23(22(24(28)30)25(31)32-2)27-17-7-9-29(10-8-17)13-15-3-6-20-21(11-15)34-14-33-20/h3-6,11-12,17,27H,7-10,13-14H2,1-2H3
InChIKeyLAIJWJGRMZCXLT-UHFFFAOYSA-N
MW483.95 g/mol
LogP3.78
Rot. Bonds5

About methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate

methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate (PubChem CID 20817864) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate
PubChem CID20817864
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Namemethyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n(C)c1=O
InChIInChI=1S/C25H26ClN3O5/c1-28-19-5-4-16(26)12-18(19)23(22(24(28)30)25(31)32-2)27-17-7-9-29(10-8-17)13-15-3-6-20-21(11-15)34-14-33-20/h3-6,11-12,17,27H,7-10,13-14H2,1-2H3
InChIKeyLAIJWJGRMZCXLT-UHFFFAOYSA-N
XLogP3.78
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile
CID 20817762
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201990
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one
CID 22348162
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-8-chloro-7-methoxy-4-oxochromene-2-carboxamide
CID 11598014
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201973
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920728
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide
CID 11974129
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide
CID 11583049
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925668
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate (CID 20817864) is methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate is COC(=O)c1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n(C)c1=O.
What is the InChIKey of methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate?
The InChIKey is LAIJWJGRMZCXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-28-19-5-4-16(26)12-18(19)23(22(24(28)30)25(31)32-2)27-17-7-9-29(10-8-17)13-15-3-6-20-21(11-15)34-14-33-20/h3-6,11-12,17,27H,7-10,13-14H2,1-2H3.
What are the key properties of methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate?
methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate has a molecular weight of 483.95 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 20817864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).