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

C28H30N2O5 — CID 10624351

IUPACmethyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCCCCCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)cc1
InChIInChI=1S/C28H30N2O5/c1-4-5-6-13-35-20-10-7-18(8-11-20)9-12-23(32)30-16-19-15-28(19)22(30)14-21(31)26-25(28)24(17(2)29-26)27(33)34-3/h7-12,14,19,29H,4-6,13,15-16H2,1-3H3/b12-9+/t19-,28+/m1/s1
InChIKeyYBPIBUPDRLUTQB-NORYYHMYSA-N
MW474.56 g/mol
LogP4.57
Rot. Bonds8

About methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-pentoxyphenyl)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-pentoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 10624351) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-pentoxyphenyl)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-pentoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
PubChem CID10624351
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namemethyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCCCCCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)cc1
InChIInChI=1S/C28H30N2O5/c1-4-5-6-13-35-20-10-7-18(8-11-20)9-12-23(32)30-16-19-15-28(19)22(30)14-21(31)26-25(28)24(17(2)29-26)27(33)34-3/h7-12,14,19,29H,4-6,13,15-16H2,1-3H3/b12-9+/t19-,28+/m1/s1
InChIKeyYBPIBUPDRLUTQB-NORYYHMYSA-N
XLogP4.57
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-pentoxyphenyl)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-pentoxyphenyl)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-pentoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 10624351) is methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-pentoxyphenyl)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-pentoxyphenyl)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-pentoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is CCCCCOc1ccc(/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-pentoxyphenyl)prop-2-enoyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The InChIKey is YBPIBUPDRLUTQB-NORYYHMYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-4-5-6-13-35-20-10-7-18(8-11-20)9-12-23(32)30-16-19-15-28(19)22(30)14-21(31)26-25(28)24(17(2)29-26)27(33)34-3/h7-12,14,19,29H,4-6,13,15-16H2,1-3H3/b12-9+/t19-,28+/m1/s1.
What are the key properties of methyl (1R,12S)-4-methyl-7-oxo-10-[(E)-3-(4-pentoxyphenyl)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-pentoxyphenyl)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 474.56 g/mol, XLogP of 4.57, 8 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-pentoxyphenyl)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 10624351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).