8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid

C25H29N3O6S — CID 135365831

IUPAC8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
SMILESCC(C)(C)C1Cn2nc3c(OCC4(CS(C)(=O)=O)CC4)cccc3c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C25H29N3O6S/c1-24(2,3)20-12-28-22(17-10-18(29)16(23(30)31)11-27(17)20)15-6-5-7-19(21(15)26-28)34-13-25(8-9-25)14-35(4,32)33/h5-7,10-11,20H,8-9,12-14H2,1-4H3,(H,30,31)
InChIKeyPDFMHCPCLZVGLU-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.37
Rot. Bonds6

About 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid

8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid (PubChem CID 135365831) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
PubChem CID135365831
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
SMILESCC(C)(C)C1Cn2nc3c(OCC4(CS(C)(=O)=O)CC4)cccc3c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C25H29N3O6S/c1-24(2,3)20-12-28-22(17-10-18(29)16(23(30)31)11-27(17)20)15-6-5-7-19(21(15)26-28)34-13-25(8-9-25)14-35(4,32)33/h5-7,10-11,20H,8-9,12-14H2,1-4H3,(H,30,31)
InChIKeyPDFMHCPCLZVGLU-UHFFFAOYSA-N
XLogP3.37
TPSA120.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 138657775
(8R)-8-tert-butyl-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365650
5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
CID 158249722
5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
CID 158249724
5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
CID 158217075
(8R)-8-(1-methoxy-2-methylpropan-2-yl)-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid;(8S)-8-(1-methoxy-2-methylpropan-2-yl)-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 158293496
5-acetyl-8-tert-butyl-13-(3-ethoxypropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
CID 158249726
ethyl 8-tert-butyl-4-oxo-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365815
ethyl 8-tert-butyl-13-(1,4-dioxan-2-ylmethoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 135365725
8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135366080
(8R)-8-tert-butyl-3-chloro-4-[2-(2-methoxyethoxy)phenyl]-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 167386633
(8R)-8-tert-butyl-4-(4-fluorophenyl)-12-oxo-3-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 146585254

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The IUPAC name of 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid (CID 135365831) is 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid.
What is the SMILES notation for 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The canonical SMILES for 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid is CC(C)(C)C1Cn2nc3c(OCC4(CS(C)(=O)=O)CC4)cccc3c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The InChIKey is PDFMHCPCLZVGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-24(2,3)20-12-28-22(17-10-18(29)16(23(30)31)11-27(17)20)15-6-5-7-19(21(15)26-28)34-13-25(8-9-25)14-35(4,32)33/h5-7,10-11,20H,8-9,12-14H2,1-4H3,(H,30,31).
What are the key properties of 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid has a molecular weight of 499.59 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid is sourced from PubChem (CID 135365831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).