methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

C26H26N2O5 — CID 10647036

IUPACmethyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCCCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)cc1
InChIInChI=1S/C26H26N2O5/c1-4-11-33-18-8-5-16(6-9-18)7-10-21(30)28-14-17-13-26(17)20(28)12-19(29)24-23(26)22(15(2)27-24)25(31)32-3/h5-10,12,17,27H,4,11,13-14H2,1-3H3/b10-7+/t17-,26+/m1/s1
InChIKeyWFYZCTGJZSINSQ-JPLJHTPCSA-N
MW446.50 g/mol
LogP3.79
Rot. Bonds6

About methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 10647036) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
PubChem CID10647036
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namemethyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCCCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)cc1
InChIInChI=1S/C26H26N2O5/c1-4-11-33-18-8-5-16(6-9-18)7-10-21(30)28-14-17-13-26(17)20(28)12-19(29)24-23(26)22(15(2)27-24)25(31)32-3/h5-10,12,17,27H,4,11,13-14H2,1-3H3/b10-7+/t17-,26+/m1/s1
InChIKeyWFYZCTGJZSINSQ-JPLJHTPCSA-N
XLogP3.79
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The IUPAC name of methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 10647036) is methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.
What is the SMILES notation for methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The canonical SMILES for methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is CCCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)cc1.
What is the InChIKey of methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The InChIKey is WFYZCTGJZSINSQ-JPLJHTPCSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-4-11-33-18-8-5-16(6-9-18)7-10-21(30)28-14-17-13-26(17)20(28)12-19(29)24-23(26)22(15(2)27-24)25(31)32-3/h5-10,12,17,27H,4,11,13-14H2,1-3H3/b10-7+/t17-,26+/m1/s1.
What are the key properties of methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is sourced from PubChem (CID 10647036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).