methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C31H38N2O5 — CID 131884175

IUPACmethyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)c(Cc6ccc(OC)c(OC)c6)c45)[C@](C(=O)OC)(C2)[C@H]13
InChIInChI=1S/C31H38N2O5/c1-6-20-13-19-16-31(30(34)38-5)28-21(11-12-33(17-19)29(20)31)27-22(24(35-2)10-8-23(27)32-28)14-18-7-9-25(36-3)26(15-18)37-4/h7-10,15,19-20,29,32H,6,11-14,16-17H2,1-5H3/t19-,20+,29+,31-/m1/s1
InChIKeyAOEMOQNQLRCUBZ-KREOOVHFSA-N
MW518.65 g/mol
LogP4.87
Rot. Bonds7

About methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 131884175) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID131884175
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Namemethyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)c(Cc6ccc(OC)c(OC)c6)c45)[C@](C(=O)OC)(C2)[C@H]13
InChIInChI=1S/C31H38N2O5/c1-6-20-13-19-16-31(30(34)38-5)28-21(11-12-33(17-19)29(20)31)27-22(24(35-2)10-8-23(27)32-28)14-18-7-9-25(36-3)26(15-18)37-4/h7-10,15,19-20,29,32H,6,11-14,16-17H2,1-5H3/t19-,20+,29+,31-/m1/s1
InChIKeyAOEMOQNQLRCUBZ-KREOOVHFSA-N
XLogP4.87
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate with MolForge

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Related Compounds

methyl (1S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865075
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl (15S)-17-(2-acetyloxyethyl)-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 118351523
methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 171319609
methyl (1S,15R,17S,18S)-17-deuterio-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 101093306
methyl 17-ethyl-6-(15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 5088911
methyl (1S,15R,17S,18S)-17-ethyl-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 102075551
methyl 17-ethyl-6-[(15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 5371246
methyl (1R,15R,17R)-17-ethyl-6-[(1S,12R,14R)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 162992332

Frequently Asked Questions

What is the IUPAC name of methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The IUPAC name of methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 131884175) is methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The canonical SMILES for methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)c(Cc6ccc(OC)c(OC)c6)c45)[C@](C(=O)OC)(C2)[C@H]13.
What is the InChIKey of methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The InChIKey is AOEMOQNQLRCUBZ-KREOOVHFSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-6-20-13-19-16-31(30(34)38-5)28-21(11-12-33(17-19)29(20)31)27-22(24(35-2)10-8-23(27)32-28)14-18-7-9-25(36-3)26(15-18)37-4/h7-10,15,19-20,29,32H,6,11-14,16-17H2,1-5H3/t19-,20+,29+,31-/m1/s1.
What are the key properties of methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 518.65 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15R,17S,18S)-8-[(3,4-dimethoxyphenyl)methyl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 131884175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).