(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

C24H26ClN3O5 — CID 167386633

IUPAC(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
SMILESCOCCOc1ccccc1-c1nn2c(c1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2
InChIInChI=1S/C24H26ClN3O5/c1-24(2,3)19-13-28-22(16-11-17(29)15(23(30)31)12-27(16)19)20(25)21(26-28)14-7-5-6-8-18(14)33-10-9-32-4/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,30,31)/t19-/m0/s1
InChIKeyMACGNDUXKBWGMB-IBGZPJMESA-N
MW471.94 g/mol
LogP4.36
Rot. Bonds6

About (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

(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 (PubChem CID 167386633) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167386633
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name(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
SMILESCOCCOc1ccccc1-c1nn2c(c1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2
InChIInChI=1S/C24H26ClN3O5/c1-24(2,3)19-13-28-22(16-11-17(29)15(23(30)31)12-27(16)19)20(25)21(26-28)14-7-5-6-8-18(14)33-10-9-32-4/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,30,31)/t19-/m0/s1
InChIKeyMACGNDUXKBWGMB-IBGZPJMESA-N
XLogP4.36
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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-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
(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
(8R)-8-tert-butyl-12-oxo-4-phenyl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
CID 164729553
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
6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328831
(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462193
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
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
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
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCOc1ccccc1-c1nn2c(c1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2.
What is the InChIKey of (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?
The InChIKey is MACGNDUXKBWGMB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-24(2,3)19-13-28-22(16-11-17(29)15(23(30)31)12-27(16)19)20(25)21(26-28)14-7-5-6-8-18(14)33-10-9-32-4/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,30,31)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.94 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167386633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).