methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate

C24H32N2O6 — CID 160720753

IUPACmethyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate
SMILESCCCCOc1cc2c(nc1CCC)-c1[nH]c(=O)c(C(=O)OC)c(O)c1C(C(C)C)CO2
InChIInChI=1S/C24H32N2O6/c1-6-8-10-31-16-11-17-20(25-15(16)9-7-2)21-18(14(12-32-17)13(3)4)22(27)19(23(28)26-21)24(29)30-5/h11,13-14H,6-10,12H2,1-5H3,(H2,26,27,28)
InChIKeyRTBLYXAFIQXHAE-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.19
Rot. Bonds8

About methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate

methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate (PubChem CID 160720753) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate
PubChem CID160720753
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Namemethyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate
SMILESCCCCOc1cc2c(nc1CCC)-c1[nH]c(=O)c(C(=O)OC)c(O)c1C(C(C)C)CO2
InChIInChI=1S/C24H32N2O6/c1-6-8-10-31-16-11-17-20(25-15(16)9-7-2)21-18(14(12-32-17)13(3)4)22(27)19(23(28)26-21)24(29)30-5/h11,13-14H,6-10,12H2,1-5H3,(H2,26,27,28)
InChIKeyRTBLYXAFIQXHAE-UHFFFAOYSA-N
XLogP4.19
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate?
The IUPAC name of methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate (CID 160720753) is methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate.
What is the SMILES notation for methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate?
The canonical SMILES for methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate is CCCCOc1cc2c(nc1CCC)-c1[nH]c(=O)c(C(=O)OC)c(O)c1C(C(C)C)CO2.
What is the InChIKey of methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate?
The InChIKey is RTBLYXAFIQXHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-6-8-10-31-16-11-17-20(25-15(16)9-7-2)21-18(14(12-32-17)13(3)4)22(27)19(23(28)26-21)24(29)30-5/h11,13-14H,6-10,12H2,1-5H3,(H2,26,27,28).
What are the key properties of methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate?
methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butoxy-12-hydroxy-14-oxo-10-propan-2-yl-4-propyl-8-oxa-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12-pentaene-13-carboxylate is sourced from PubChem (CID 160720753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).