tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate

C28H32N4O5 — CID 123611636

IUPACtert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
SMILESCOc1ccc(Cn2c3c(c4ccccc42)Cc2c(O)n(CCCC(=O)OC(C)(C)C)c(=O)n2C3)cn1
InChIInChI=1S/C28H32N4O5/c1-28(2,3)37-25(33)10-7-13-30-26(34)22-14-20-19-8-5-6-9-21(19)31(23(20)17-32(22)27(30)35)16-18-11-12-24(36-4)29-15-18/h5-6,8-9,11-12,15,34H,7,10,13-14,16-17H2,1-4H3
InChIKeyGXZFPUVIJBBHHZ-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.84
Rot. Bonds7

About tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate

tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate (PubChem CID 123611636) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
PubChem CID123611636
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Nametert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
SMILESCOc1ccc(Cn2c3c(c4ccccc42)Cc2c(O)n(CCCC(=O)OC(C)(C)C)c(=O)n2C3)cn1
InChIInChI=1S/C28H32N4O5/c1-28(2,3)37-25(33)10-7-13-30-26(34)22-14-20-19-8-5-6-9-21(19)31(23(20)17-32(22)27(30)35)16-18-11-12-24(36-4)29-15-18/h5-6,8-9,11-12,15,34H,7,10,13-14,16-17H2,1-4H3
InChIKeyGXZFPUVIJBBHHZ-UHFFFAOYSA-N
XLogP3.84
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate?
The IUPAC name of tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate (CID 123611636) is tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate?
The canonical SMILES for tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate is COc1ccc(Cn2c3c(c4ccccc42)Cc2c(O)n(CCCC(=O)OC(C)(C)C)c(=O)n2C3)cn1.
What is the InChIKey of tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate?
The InChIKey is GXZFPUVIJBBHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-28(2,3)37-25(33)10-7-13-30-26(34)22-14-20-19-8-5-6-9-21(19)31(23(20)17-32(22)27(30)35)16-18-11-12-24(36-4)29-15-18/h5-6,8-9,11-12,15,34H,7,10,13-14,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate?
tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate has a molecular weight of 504.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate is sourced from PubChem (CID 123611636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).