methyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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

C23H21N3O4 — CID 10597290

IUPACmethyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(N)cc1)C3=CC2=O
InChIInChI=1S/C23H21N3O4/c1-12-19(22(29)30-2)20-21(25-12)16(27)9-17-23(20)10-14(23)11-26(17)18(28)8-5-13-3-6-15(24)7-4-13/h3-9,14,25H,10-11,24H2,1-2H3/b8-5+/t14-,23+/m1/s1
InChIKeyBTZWSVFQPJLIEG-XDWANKNYSA-N
MW403.44 g/mol
LogP2.59
Rot. Bonds3

About methyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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 (1R,12S)-10-[(E)-3-(4-aminophenyl)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 10597290) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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 (1R,12S)-10-[(E)-3-(4-aminophenyl)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 CID10597290
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(N)cc1)C3=CC2=O
InChIInChI=1S/C23H21N3O4/c1-12-19(22(29)30-2)20-21(25-12)16(27)9-17-23(20)10-14(23)11-26(17)18(28)8-5-13-3-6-15(24)7-4-13/h3-9,14,25H,10-11,24H2,1-2H3/b8-5+/t14-,23+/m1/s1
InChIKeyBTZWSVFQPJLIEG-XDWANKNYSA-N
XLogP2.59
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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 (1R,12S)-10-[(E)-3-(4-aminophenyl)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 10597290) is methyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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 (1R,12S)-10-[(E)-3-(4-aminophenyl)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 (1R,12S)-10-[(E)-3-(4-aminophenyl)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]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(N)cc1)C3=CC2=O.
What is the InChIKey of methyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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 BTZWSVFQPJLIEG-XDWANKNYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-12-19(22(29)30-2)20-21(25-12)16(27)9-17-23(20)10-14(23)11-26(17)18(28)8-5-13-3-6-15(24)7-4-13/h3-9,14,25H,10-11,24H2,1-2H3/b8-5+/t14-,23+/m1/s1.
What are the key properties of methyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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 (1R,12S)-10-[(E)-3-(4-aminophenyl)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 403.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-10-[(E)-3-(4-aminophenyl)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 10597290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).