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

C24H29N3O4 — CID 135365815

IUPACethyl 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
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OC(C)C)c3nn1CC2C(C)(C)C
InChIInChI=1S/C24H29N3O4/c1-7-30-23(29)16-12-26-17(11-18(16)28)22-15-9-8-10-19(31-14(2)3)21(15)25-27(22)13-20(26)24(4,5)6/h8-12,14,20H,7,13H2,1-6H3
InChIKeyBMQONMCDXOBXPM-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.43
Rot. Bonds4

About 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

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 (PubChem CID 135365815) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID135365815
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OC(C)C)c3nn1CC2C(C)(C)C
InChIInChI=1S/C24H29N3O4/c1-7-30-23(29)16-12-26-17(11-18(16)28)22-15-9-8-10-19(31-14(2)3)21(15)25-27(22)13-20(26)24(4,5)6/h8-12,14,20H,7,13H2,1-6H3
InChIKeyBMQONMCDXOBXPM-UHFFFAOYSA-N
XLogP4.43
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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 13-hydroxy-8-(1-methoxy-2-methylpropan-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 135365747
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
(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
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
(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
ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate
CID 135365766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cn2c(cc1=O)-c1c3cccc(OC(C)C)c3nn1CC2C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is BMQONMCDXOBXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-7-30-23(29)16-12-26-17(11-18(16)28)22-15-9-8-10-19(31-14(2)3)21(15)25-27(22)13-20(26)24(4,5)6/h8-12,14,20H,7,13H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 423.51 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135365815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).