tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate

C27H29N3O5 — CID 118884637

IUPACtert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate
SMILESCOc1ccc2c3c(n(Cc4ccc(C(=O)OC(C)(C)C)cc4)c2c1)CN1CC3C(=O)N(C)C1=O
InChIInChI=1S/C27H29N3O5/c1-27(2,3)35-25(32)17-8-6-16(7-9-17)13-30-21-12-18(34-5)10-11-19(21)23-20-14-29(15-22(23)30)26(33)28(4)24(20)31/h6-12,20H,13-15H2,1-5H3
InChIKeyXLWGIGJUCMEPPP-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate

tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate (PubChem CID 118884637) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate
PubChem CID118884637
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Nametert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate
SMILESCOc1ccc2c3c(n(Cc4ccc(C(=O)OC(C)(C)C)cc4)c2c1)CN1CC3C(=O)N(C)C1=O
InChIInChI=1S/C27H29N3O5/c1-27(2,3)35-25(32)17-8-6-16(7-9-17)13-30-21-12-18(34-5)10-11-19(21)23-20-14-29(15-22(23)30)26(33)28(4)24(20)31/h6-12,20H,13-15H2,1-5H3
InChIKeyXLWGIGJUCMEPPP-UHFFFAOYSA-N
XLogP4.14
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate?
The IUPAC name of tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate (CID 118884637) is tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate?
The canonical SMILES for tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate is COc1ccc2c3c(n(Cc4ccc(C(=O)OC(C)(C)C)cc4)c2c1)CN1CC3C(=O)N(C)C1=O.
What is the InChIKey of tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate?
The InChIKey is XLWGIGJUCMEPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-27(2,3)35-25(32)17-8-6-16(7-9-17)13-30-21-12-18(34-5)10-11-19(21)23-20-14-29(15-22(23)30)26(33)28(4)24(20)31/h6-12,20H,13-15H2,1-5H3.
What are the key properties of tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate?
tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate has a molecular weight of 475.55 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate is sourced from PubChem (CID 118884637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).