benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

C34H37NO6 — CID 67519194

IUPACbenzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESO=C(OCCc1ccccc1)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C(=O)OCc1ccccc1)CC3
InChIInChI=1S/C34H37NO6/c36-32(39-23-26-11-5-2-6-12-26)35-19-18-34-17-8-7-13-29(34)31(35)21-27-14-15-28(22-30(27)34)40-24-41-33(37)38-20-16-25-9-3-1-4-10-25/h1-6,9-12,14-15,22,29,31H,7-8,13,16-21,23-24H2/t29-,31+,34+/m0/s1
InChIKeyLLKBUDDOEVLASP-JUERCWOXSA-N
MW555.67 g/mol
LogP6.81
Rot. Bonds8

About benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 67519194) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
PubChem CID67519194
Molecular FormulaC34H37NO6
Molecular Weight555.67 g/mol
Exact Mass555.26
IUPAC Namebenzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESO=C(OCCc1ccccc1)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C(=O)OCc1ccccc1)CC3
InChIInChI=1S/C34H37NO6/c36-32(39-23-26-11-5-2-6-12-26)35-19-18-34-17-8-7-13-29(34)31(35)21-27-14-15-28(22-30(27)34)40-24-41-33(37)38-20-16-25-9-3-1-4-10-25/h1-6,9-12,14-15,22,29,31H,7-8,13,16-21,23-24H2/t29-,31+,34+/m0/s1
InChIKeyLLKBUDDOEVLASP-JUERCWOXSA-N
XLogP6.81
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The IUPAC name of benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (CID 67519194) is benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.
What is the SMILES notation for benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The canonical SMILES for benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is O=C(OCCc1ccccc1)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C(=O)OCc1ccccc1)CC3.
What is the InChIKey of benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The InChIKey is LLKBUDDOEVLASP-JUERCWOXSA-N. The full InChI is InChI=1S/C34H37NO6/c36-32(39-23-26-11-5-2-6-12-26)35-19-18-34-17-8-7-13-29(34)31(35)21-27-14-15-28(22-30(27)34)40-24-41-33(37)38-20-16-25-9-3-1-4-10-25/h1-6,9-12,14-15,22,29,31H,7-8,13,16-21,23-24H2/t29-,31+,34+/m0/s1.
What are the key properties of benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 555.67 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 67519194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).