[4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate

C39H36N2O7 — CID 174194674

IUPAC[4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
SMILESCc1ccc(OC(=O)OCc2ccc(OC(=O)CCCCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc2)cc1
InChIInChI=1S/C39H36N2O7/c1-28-14-20-34(21-15-28)48-39(45)46-27-29-16-22-33(23-17-29)47-38(44)13-7-6-12-36(42)40-25-24-37(43)41-26-32-10-3-2-8-30(32)18-19-31-9-4-5-11-35(31)41/h2-5,8-11,14-17,20-23H,6-7,12-13,24-27H2,1H3,(H,40,42)
InChIKeyUPAMBMXPQLKWEJ-UHFFFAOYSA-N
MW644.72 g/mol
LogP6.63
Rot. Bonds12

About [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate

[4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate (PubChem CID 174194674) has the molecular formula C39H36N2O7 and a molecular weight of 644.72 g/mol. Its IUPAC name is [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Name[4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
PubChem CID174194674
Molecular FormulaC39H36N2O7
Molecular Weight644.72 g/mol
Exact Mass644.25
IUPAC Name[4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
SMILESCc1ccc(OC(=O)OCc2ccc(OC(=O)CCCCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc2)cc1
InChIInChI=1S/C39H36N2O7/c1-28-14-20-34(21-15-28)48-39(45)46-27-29-16-22-33(23-17-29)47-38(44)13-7-6-12-36(42)40-25-24-37(43)41-26-32-10-3-2-8-30(32)18-19-31-9-4-5-11-35(31)41/h2-5,8-11,14-17,20-23H,6-7,12-13,24-27H2,1H3,(H,40,42)
InChIKeyUPAMBMXPQLKWEJ-UHFFFAOYSA-N
XLogP6.63
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate?
The IUPAC name of [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate (CID 174194674) is [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate.
What is the SMILES notation for [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate?
The canonical SMILES for [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate is Cc1ccc(OC(=O)OCc2ccc(OC(=O)CCCCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate?
The InChIKey is UPAMBMXPQLKWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O7/c1-28-14-20-34(21-15-28)48-39(45)46-27-29-16-22-33(23-17-29)47-38(44)13-7-6-12-36(42)40-25-24-37(43)41-26-32-10-3-2-8-30(32)18-19-31-9-4-5-11-35(31)41/h2-5,8-11,14-17,20-23H,6-7,12-13,24-27H2,1H3,(H,40,42).
What are the key properties of [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate?
[4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate has a molecular weight of 644.72 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate is sourced from PubChem (CID 174194674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).