bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate

C46H58N2O4 — CID 10462426

IUPACbis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C46H58N2O4/c49-43(51-35-15-13-33-25-41-37-11-1-3-19-45(37,39(33)27-35)21-23-47(41)29-31-7-5-8-31)17-18-44(50)52-36-16-14-34-26-42-38-12-2-4-20-46(38,40(34)28-36)22-24-48(42)30-32-9-6-10-32/h13-18,27-28,31-32,37-38,41-42H,1-12,19-26,29-30H2/b18-17+/t37-,38-,41+,42+,45+,46+/m0/s1
InChIKeyAJIAOWVCYKDFGH-KBJNHENKSA-N
MW702.98 g/mol
LogP8.47
Rot. Bonds8

About bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate

bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate (PubChem CID 10462426) has the molecular formula C46H58N2O4 and a molecular weight of 702.98 g/mol. Its IUPAC name is bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate
PubChem CID10462426
Molecular FormulaC46H58N2O4
Molecular Weight702.98 g/mol
Exact Mass702.44
IUPAC Namebis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C46H58N2O4/c49-43(51-35-15-13-33-25-41-37-11-1-3-19-45(37,39(33)27-35)21-23-47(41)29-31-7-5-8-31)17-18-44(50)52-36-16-14-34-26-42-38-12-2-4-20-46(38,40(34)28-36)22-24-48(42)30-32-9-6-10-32/h13-18,27-28,31-32,37-38,41-42H,1-12,19-26,29-30H2/b18-17+/t37-,38-,41+,42+,45+,46+/m0/s1
InChIKeyAJIAOWVCYKDFGH-KBJNHENKSA-N
XLogP8.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate?
The IUPAC name of bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate (CID 10462426) is bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate?
The InChIKey is AJIAOWVCYKDFGH-KBJNHENKSA-N. The full InChI is InChI=1S/C46H58N2O4/c49-43(51-35-15-13-33-25-41-37-11-1-3-19-45(37,39(33)27-35)21-23-47(41)29-31-7-5-8-31)17-18-44(50)52-36-16-14-34-26-42-38-12-2-4-20-46(38,40(34)28-36)22-24-48(42)30-32-9-6-10-32/h13-18,27-28,31-32,37-38,41-42H,1-12,19-26,29-30H2/b18-17+/t37-,38-,41+,42+,45+,46+/m0/s1.
What are the key properties of bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate?
bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate has a molecular weight of 702.98 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (E)-but-2-enedioate is sourced from PubChem (CID 10462426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).