(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

C23H27N3O5 — CID 135365650

IUPAC(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
SMILESCOCCCOc1cccc2c3n(nc12)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-3
InChIInChI=1S/C23H27N3O5/c1-23(2,3)19-13-26-21(16-11-17(27)15(22(28)29)12-25(16)19)14-7-5-8-18(20(14)24-26)31-10-6-9-30-4/h5,7-8,11-12,19H,6,9-10,13H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKeyRAHUCUNWBZUOGQ-IBGZPJMESA-N
MW425.49 g/mol
LogP3.58
Rot. Bonds6

About (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

(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 (PubChem CID 135365650) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135365650
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(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
SMILESCOCCCOc1cccc2c3n(nc12)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-3
InChIInChI=1S/C23H27N3O5/c1-23(2,3)19-13-26-21(16-11-17(27)15(22(28)29)12-25(16)19)14-7-5-8-18(20(14)24-26)31-10-6-9-30-4/h5,7-8,11-12,19H,6,9-10,13H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKeyRAHUCUNWBZUOGQ-IBGZPJMESA-N
XLogP3.58
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.58
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-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 with MolForge

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Related Compounds

(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-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
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
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
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
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-(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-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
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
ethyl 13-methoxy-8-(2-methylheptan-2-yl)-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 167066613

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCCOc1cccc2c3n(nc12)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-3.
What is the InChIKey of (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?
The InChIKey is RAHUCUNWBZUOGQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O5/c1-23(2,3)19-13-26-21(16-11-17(27)15(22(28)29)12-25(16)19)14-7-5-8-18(20(14)24-26)31-10-6-9-30-4/h5,7-8,11-12,19H,6,9-10,13H2,1-4H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.49 g/mol, XLogP of 3.58, 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-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 is sourced from PubChem (CID 135365650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).