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

C27H26N2O8 — CID 10720353

IUPACmethyl (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
SMILESCOC(=O)COc1cc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)ccc1OC
InChIInChI=1S/C27H26N2O8/c1-14-23(26(33)36-4)24-25(28-14)17(30)10-20-27(24)11-16(27)12-29(20)21(31)8-6-15-5-7-18(34-2)19(9-15)37-13-22(32)35-3/h5-10,16,28H,11-13H2,1-4H3/b8-6+/t16-,27+/m1/s1
InChIKeyYKQIBACTDLPWHT-NRNCCFPGSA-N
MW506.51 g/mol
LogP2.56
Rot. Bonds7

About 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

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 (PubChem CID 10720353) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10720353
Molecular FormulaC27H26N2O8
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Namemethyl (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
SMILESCOC(=O)COc1cc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)ccc1OC
InChIInChI=1S/C27H26N2O8/c1-14-23(26(33)36-4)24-25(28-14)17(30)10-20-27(24)11-16(27)12-29(20)21(31)8-6-15-5-7-18(34-2)19(9-15)37-13-22(32)35-3/h5-10,16,28H,11-13H2,1-4H3/b8-6+/t16-,27+/m1/s1
InChIKeyYKQIBACTDLPWHT-NRNCCFPGSA-N
XLogP2.56
TPSA124.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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)-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
(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
methyl (1R,12S)-10-[(E)-3-(6-methoxypyridazin-3-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 10812066
methyl (1R,12S)-10-[(E)-3-(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 11796272
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
methyl (1R,12S)-10-[(E)-3-[3-(3-aminopropoxy)-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 10577048
ethyl 5-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2126621

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)COc1cc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)ccc1OC.
What is the InChIKey of 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?
The InChIKey is YKQIBACTDLPWHT-NRNCCFPGSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-14-23(26(33)36-4)24-25(28-14)17(30)10-20-27(24)11-16(27)12-29(20)21(31)8-6-15-5-7-18(34-2)19(9-15)37-13-22(32)35-3/h5-10,16,28H,11-13H2,1-4H3/b8-6+/t16-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10720353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).