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

C34H39N3O8S — CID 121457986

IUPACmethyl 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
SMILESCCn1c(CS(=O)(=O)CC)nc2c1CCCc1c(OCc3ccccc3)c(C(=O)OC)c(=O)n(Cc3ccc(OC)cc3OC)c1-2
InChIInChI=1S/C34H39N3O8S/c1-6-36-26-15-11-14-25-31(30(26)35-28(36)21-46(40,41)7-2)37(19-23-16-17-24(42-3)18-27(23)43-4)33(38)29(34(39)44-5)32(25)45-20-22-12-9-8-10-13-22/h8-10,12-13,16-18H,6-7,11,14-15,19-21H2,1-5H3
InChIKeyPQQGAWIPNIDLEH-UHFFFAOYSA-N
MW649.77 g/mol
LogP4.59
Rot. Bonds12

About 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

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 (PubChem CID 121457986) has the molecular formula C34H39N3O8S and a molecular weight of 649.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID121457986
Molecular FormulaC34H39N3O8S
Molecular Weight649.77 g/mol
Exact Mass649.25
IUPAC Namemethyl 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
SMILESCCn1c(CS(=O)(=O)CC)nc2c1CCCc1c(OCc3ccccc3)c(C(=O)OC)c(=O)n(Cc3ccc(OC)cc3OC)c1-2
InChIInChI=1S/C34H39N3O8S/c1-6-36-26-15-11-14-25-31(30(26)35-28(36)21-46(40,41)7-2)37(19-23-16-17-24(42-3)18-27(23)43-4)33(38)29(34(39)44-5)32(25)45-20-22-12-9-8-10-13-22/h8-10,12-13,16-18H,6-7,11,14-15,19-21H2,1-5H3
InChIKeyPQQGAWIPNIDLEH-UHFFFAOYSA-N
XLogP4.59
TPSA127.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.77
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate
CID 71285443
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
2-[(2,4-dimethoxyphenyl)methylsulfonyl]acetic acid
CID 18003792
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
3-[(2,4-dimethoxyphenyl)methyl]-2-(4-methoxy-2,5-dimethylphenyl)quinazolin-4-one
CID 46084209
methyl 8-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydrobenzo[h]quinoline-3-carboxylate
CID 71285182
methyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8520649
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
butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 14230559

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(CS(=O)(=O)CC)nc2c1CCCc1c(OCc3ccccc3)c(C(=O)OC)c(=O)n(Cc3ccc(OC)cc3OC)c1-2.
What is the InChIKey of 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?
The InChIKey is PQQGAWIPNIDLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O8S/c1-6-36-26-15-11-14-25-31(30(26)35-28(36)21-46(40,41)7-2)37(19-23-16-17-24(42-3)18-27(23)43-4)33(38)29(34(39)44-5)32(25)45-20-22-12-9-8-10-13-22/h8-10,12-13,16-18H,6-7,11,14-15,19-21H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 649.77 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121457986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).