methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate

C26H26ClNO6 — CID 71285220

IUPACmethyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate
SMILESCOC(=O)c1c(O)c2c(n(Cc3ccc(OC)cc3OC)c1=O)-c1ccc(Cl)cc1CCCC2
InChIInChI=1S/C26H26ClNO6/c1-32-18-10-8-16(21(13-18)33-2)14-28-23-19-11-9-17(27)12-15(19)6-4-5-7-20(23)24(29)22(25(28)30)26(31)34-3/h8-13,29H,4-7,14H2,1-3H3
InChIKeyDYNGAFNMAIMNEA-UHFFFAOYSA-N
MW483.95 g/mol
LogP4.61
Rot. Bonds5

About methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate

methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate (PubChem CID 71285220) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate
PubChem CID71285220
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Namemethyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate
SMILESCOC(=O)c1c(O)c2c(n(Cc3ccc(OC)cc3OC)c1=O)-c1ccc(Cl)cc1CCCC2
InChIInChI=1S/C26H26ClNO6/c1-32-18-10-8-16(21(13-18)33-2)14-28-23-19-11-9-17(27)12-15(19)6-4-5-7-20(23)24(29)22(25(28)30)26(31)34-3/h8-13,29H,4-7,14H2,1-3H3
InChIKeyDYNGAFNMAIMNEA-UHFFFAOYSA-N
XLogP4.61
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate with MolForge

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Related Compounds

methyl 8-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydrobenzo[h]quinoline-3-carboxylate
CID 71285182
3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid
CID 71284965
methyl 10-[tert-butyl(dimethyl)silyl]oxy-13-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylate
CID 71285477
methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate
CID 71282097
methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-11-hydroxy-13-oxo-4-(2-phenylmethoxyethyl)-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 121457945
1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid
CID 71285508
methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-(ethylsulfonylmethyl)-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 121457986
methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 121458188
(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one
CID 143456052
methyl 4-chloro-3-[5,7-dichloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]benzoate
CID 18753038
ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate
CID 169216450
ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate
CID 169086727

Frequently Asked Questions

What is the IUPAC name of methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate?
The IUPAC name of methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate (CID 71285220) is methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate.
What is the SMILES notation for methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate?
The canonical SMILES for methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate is COC(=O)c1c(O)c2c(n(Cc3ccc(OC)cc3OC)c1=O)-c1ccc(Cl)cc1CCCC2.
What is the InChIKey of methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate?
The InChIKey is DYNGAFNMAIMNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO6/c1-32-18-10-8-16(21(13-18)33-2)14-28-23-19-11-9-17(27)12-15(19)6-4-5-7-20(23)24(29)22(25(28)30)26(31)34-3/h8-13,29H,4-7,14H2,1-3H3.
What are the key properties of methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate?
methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate has a molecular weight of 483.95 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 71285220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).