methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate

C24H22N2O5 — CID 44612917

IUPACmethyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate
SMILESC=C(C(=O)OCCCC)c1c(C)c(=O)n2c3ccccc3c3cc(C(=O)OC)nc1c32
InChIInChI=1S/C24H22N2O5/c1-5-6-11-31-23(28)14(3)19-13(2)22(27)26-18-10-8-7-9-15(18)16-12-17(24(29)30-4)25-20(19)21(16)26/h7-10,12H,3,5-6,11H2,1-2,4H3
InChIKeyANFVAIXPKLGTSF-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.89
Rot. Bonds6

About methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate

methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate (PubChem CID 44612917) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate
PubChem CID44612917
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namemethyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate
SMILESC=C(C(=O)OCCCC)c1c(C)c(=O)n2c3ccccc3c3cc(C(=O)OC)nc1c32
InChIInChI=1S/C24H22N2O5/c1-5-6-11-31-23(28)14(3)19-13(2)22(27)26-18-10-8-7-9-15(18)16-12-17(24(29)30-4)25-20(19)21(16)26/h7-10,12H,3,5-6,11H2,1-2,4H3
InChIKeyANFVAIXPKLGTSF-UHFFFAOYSA-N
XLogP3.89
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate?
The IUPAC name of methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate (CID 44612917) is methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate.
What is the SMILES notation for methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate?
The canonical SMILES for methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate is C=C(C(=O)OCCCC)c1c(C)c(=O)n2c3ccccc3c3cc(C(=O)OC)nc1c32.
What is the InChIKey of methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate?
The InChIKey is ANFVAIXPKLGTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-5-6-11-31-23(28)14(3)19-13(2)22(27)26-18-10-8-7-9-15(18)16-12-17(24(29)30-4)25-20(19)21(16)26/h7-10,12H,3,5-6,11H2,1-2,4H3.
What are the key properties of methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate?
methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-butoxy-3-oxoprop-1-en-2-yl)-3-methyl-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaene-7-carboxylate is sourced from PubChem (CID 44612917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).