methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate

C25H33BrN2O6 — CID 71465837

IUPACmethyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3c(Br)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C25H33BrN2O6/c1-5-15-13-28-9-8-24-21-19(31-3)7-6-18(26)22(21)27-25(24,34-11-10-33-24)20(28)12-16(15)17(14-30-2)23(29)32-4/h6-7,14-16,20,27H,5,8-13H2,1-4H3/b17-14+/t15-,16+,20+,24+,25+/m1/s1
InChIKeyJYOZWKAVGHPTIM-GWNIIIPKSA-N
MW537.45 g/mol
LogP3.65
Rot. Bonds5

About methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate (PubChem CID 71465837) has the molecular formula C25H33BrN2O6 and a molecular weight of 537.45 g/mol. Its IUPAC name is methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate
PubChem CID71465837
Molecular FormulaC25H33BrN2O6
Molecular Weight537.45 g/mol
Exact Mass536.15
IUPAC Namemethyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3c(Br)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C25H33BrN2O6/c1-5-15-13-28-9-8-24-21-19(31-3)7-6-18(26)22(21)27-25(24,34-11-10-33-24)20(28)12-16(15)17(14-30-2)23(29)32-4/h6-7,14-16,20,27H,5,8-13H2,1-4H3/b17-14+/t15-,16+,20+,24+,25+/m1/s1
InChIKeyJYOZWKAVGHPTIM-GWNIIIPKSA-N
XLogP3.65
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate (CID 71465837) is methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate is CC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3c(Br)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate?
The InChIKey is JYOZWKAVGHPTIM-GWNIIIPKSA-N. The full InChI is InChI=1S/C25H33BrN2O6/c1-5-15-13-28-9-8-24-21-19(31-3)7-6-18(26)22(21)27-25(24,34-11-10-33-24)20(28)12-16(15)17(14-30-2)23(29)32-4/h6-7,14-16,20,27H,5,8-13H2,1-4H3/b17-14+/t15-,16+,20+,24+,25+/m1/s1.
What are the key properties of methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate has a molecular weight of 537.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(1S,2S,4S,5S,10S)-15-bromo-5-ethyl-12-methoxy-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71465837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).