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

C24H23N3O5 — CID 11797032

IUPACmethyl (1R,12S)-10-[(E)-3-(3-amino-4-methoxyphenyl)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(OC)c(N)c1)C3=CC2=O
InChIInChI=1S/C24H23N3O5/c1-12-20(23(30)32-3)21-22(26-12)16(28)9-18-24(21)10-14(24)11-27(18)19(29)7-5-13-4-6-17(31-2)15(25)8-13/h4-9,14,26H,10-11,25H2,1-3H3/b7-5+/t14-,24+/m1/s1
InChIKeyCQIZTTJFRDPUPT-MTZNPKDNSA-N
MW433.46 g/mol
LogP2.59
Rot. Bonds4

About methyl (1R,12S)-10-[(E)-3-(3-amino-4-methoxyphenyl)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-(3-amino-4-methoxyphenyl)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 11797032) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl (1R,12S)-10-[(E)-3-(3-amino-4-methoxyphenyl)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-(3-amino-4-methoxyphenyl)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 CID11797032
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namemethyl (1R,12S)-10-[(E)-3-(3-amino-4-methoxyphenyl)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(OC)c(N)c1)C3=CC2=O
InChIInChI=1S/C24H23N3O5/c1-12-20(23(30)32-3)21-22(26-12)16(28)9-18-24(21)10-14(24)11-27(18)19(29)7-5-13-4-6-17(31-2)15(25)8-13/h4-9,14,26H,10-11,25H2,1-3H3/b7-5+/t14-,24+/m1/s1
InChIKeyCQIZTTJFRDPUPT-MTZNPKDNSA-N
XLogP2.59
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-amino-4-methoxyphenyl)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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Related Compounds

methyl (1R,12S)-10-[(E)-3-[3-(3-azidopropoxy)-4-methoxyphenyl]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 10506063
(1R,12S)-3-bromo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10478330
methyl (1R,12S)-4-methyl-10-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10505666
(1R,12S)-3-iodo-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10552936
(1R,12S)-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3,4-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10595573
methyl (1R,12S)-10-[(E)-3-(6-methoxy-3-pyridinyl)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 10598161
methyl (1R,12S)-10-[(E)-3-[4-[(4-methoxyphenyl)methoxy]phenyl]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 10625892
methyl (1R,12S)-10-[(E)-3-[4-methoxy-3-(2-methoxy-2-oxoethoxy)phenyl]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 10720353
(1R,12S)-3-acetyl-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10739865
methyl (1R,12S)-10-[(E)-3-[3-(dimethylamino)-4-methoxyphenyl]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 10742676
(1R,12S)-3-[(dimethylamino)methyl]-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10764437
(1R,12S)-10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10784746

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-10-[(E)-3-(3-amino-4-methoxyphenyl)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-(3-amino-4-methoxyphenyl)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 11797032) is methyl (1R,12S)-10-[(E)-3-(3-amino-4-methoxyphenyl)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-(3-amino-4-methoxyphenyl)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-(3-amino-4-methoxyphenyl)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(OC)c(N)c1)C3=CC2=O.
What is the InChIKey of methyl (1R,12S)-10-[(E)-3-(3-amino-4-methoxyphenyl)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 CQIZTTJFRDPUPT-MTZNPKDNSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-12-20(23(30)32-3)21-22(26-12)16(28)9-18-24(21)10-14(24)11-27(18)19(29)7-5-13-4-6-17(31-2)15(25)8-13/h4-9,14,26H,10-11,25H2,1-3H3/b7-5+/t14-,24+/m1/s1.
What are the key properties of methyl (1R,12S)-10-[(E)-3-(3-amino-4-methoxyphenyl)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-(3-amino-4-methoxyphenyl)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 433.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-10-[(E)-3-(3-amino-4-methoxyphenyl)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 11797032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).