methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

C24H24N4O5 — CID 23405626

IUPACmethyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c1C13CC1CN(C(=O)/C=C/c1cc(NC(C)=O)cn1C)C3=CC2=O
InChIInChI=1S/C24H24N4O5/c1-12-20(23(32)33-4)21-22(25-12)17(30)8-18-24(21)9-14(24)10-28(18)19(31)6-5-16-7-15(11-27(16)3)26-13(2)29/h5-8,11,14,25H,9-10H2,1-4H3,(H,26,29)/b6-5+
InChIKeyPAQYMCSDONLQCW-AATRIKPKSA-N
MW448.48 g/mol
LogP2.30
Rot. Bonds4

About methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 23405626) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

Molecular Properties

Compound Namemethyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
PubChem CID23405626
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Namemethyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c1C13CC1CN(C(=O)/C=C/c1cc(NC(C)=O)cn1C)C3=CC2=O
InChIInChI=1S/C24H24N4O5/c1-12-20(23(32)33-4)21-22(25-12)17(30)8-18-24(21)9-14(24)10-28(18)19(31)6-5-16-7-15(11-27(16)3)26-13(2)29/h5-8,11,14,25H,9-10H2,1-4H3,(H,26,29)/b6-5+
InChIKeyPAQYMCSDONLQCW-AATRIKPKSA-N
XLogP2.30
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-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 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The IUPAC name of methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 23405626) is methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-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 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The canonical SMILES for methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is COC(=O)c1c(C)[nH]c2c1C13CC1CN(C(=O)/C=C/c1cc(NC(C)=O)cn1C)C3=CC2=O.
What is the InChIKey of methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The InChIKey is PAQYMCSDONLQCW-AATRIKPKSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-12-20(23(32)33-4)21-22(25-12)17(30)8-18-24(21)9-14(24)10-28(18)19(31)6-5-16-7-15(11-27(16)3)26-13(2)29/h5-8,11,14,25H,9-10H2,1-4H3,(H,26,29)/b6-5+.
What are the key properties of methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[(E)-3-(4-acetamido-1-methylpyrrol-2-yl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is sourced from PubChem (CID 23405626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).