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

C24H22N2O4 — CID 10597231

IUPACmethyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-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(C)cc1)C3=CC2=O
InChIInChI=1S/C24H22N2O4/c1-13-4-6-15(7-5-13)8-9-19(28)26-12-16-11-24(16)18(26)10-17(27)22-21(24)20(14(2)25-22)23(29)30-3/h4-10,16,25H,11-12H2,1-3H3/b9-8+/t16-,24+/m1/s1
InChIKeyBBSKFGYJSKVGGU-KFBHTAOSSA-N
MW402.45 g/mol
LogP3.31
Rot. Bonds3

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

methyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 10597231) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-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)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
PubChem CID10597231
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namemethyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-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(C)cc1)C3=CC2=O
InChIInChI=1S/C24H22N2O4/c1-13-4-6-15(7-5-13)8-9-19(28)26-12-16-11-24(16)18(26)10-17(27)22-21(24)20(14(2)25-22)23(29)30-3/h4-10,16,25H,11-12H2,1-3H3/b9-8+/t16-,24+/m1/s1
InChIKeyBBSKFGYJSKVGGU-KFBHTAOSSA-N
XLogP3.31
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-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 (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-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)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 10597231) is methyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-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)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-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)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-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(C)cc1)C3=CC2=O.
What is the InChIKey of methyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The InChIKey is BBSKFGYJSKVGGU-KFBHTAOSSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-13-4-6-15(7-5-13)8-9-19(28)26-12-16-11-24(16)18(26)10-17(27)22-21(24)20(14(2)25-22)23(29)30-3/h4-10,16,25H,11-12H2,1-3H3/b9-8+/t16-,24+/m1/s1.
What are the key properties of methyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
methyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-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 402.45 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-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 10597231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).