ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate

C55H49N5O8 — CID 10772073

IUPACethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate
SMILESCCOC(=O)N1CCOc2ccc3cc(-c4cccc(NC(C)=O)n4)c(OCc4ccccc4)cc3c2-c2c(ccc3cc(-c4cccc(NC(C)=O)n4)c(OCc4ccccc4)cc23)OCC1
InChIInChI=1S/C55H49N5O8/c1-4-64-55(63)60-25-27-65-47-23-21-39-29-43(45-17-11-19-51(58-45)56-35(2)61)49(67-33-37-13-7-5-8-14-37)31-41(39)53(47)54-42-32-50(68-34-38-15-9-6-10-16-38)44(30-40(42)22-24-48(54)66-28-26-60)46-18-12-20-52(59-46)57-36(3)62/h5-24,29-32H,4,25-28,33-34H2,1-3H3,(H,56,58,61)(H,57,59,62)
InChIKeyCSTGXZJNOVQWNX-UHFFFAOYSA-N
MW908.02 g/mol
LogP11.09
Rot. Bonds11

About ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate

ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate (PubChem CID 10772073) has the molecular formula C55H49N5O8 and a molecular weight of 908.02 g/mol. Its IUPAC name is ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate
PubChem CID10772073
Molecular FormulaC55H49N5O8
Molecular Weight908.02 g/mol
Exact Mass907.36
IUPAC Nameethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate
SMILESCCOC(=O)N1CCOc2ccc3cc(-c4cccc(NC(C)=O)n4)c(OCc4ccccc4)cc3c2-c2c(ccc3cc(-c4cccc(NC(C)=O)n4)c(OCc4ccccc4)cc23)OCC1
InChIInChI=1S/C55H49N5O8/c1-4-64-55(63)60-25-27-65-47-23-21-39-29-43(45-17-11-19-51(58-45)56-35(2)61)49(67-33-37-13-7-5-8-14-37)31-41(39)53(47)54-42-32-50(68-34-38-15-9-6-10-16-38)44(30-40(42)22-24-48(54)66-28-26-60)46-18-12-20-52(59-46)57-36(3)62/h5-24,29-32H,4,25-28,33-34H2,1-3H3,(H,56,58,61)(H,57,59,62)
InChIKeyCSTGXZJNOVQWNX-UHFFFAOYSA-N
XLogP11.09
TPSA150.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.02
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate with MolForge

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Related Compounds

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CID 10843307
N-[6-[5-[6-(6-acetamido-2-pyridinyl)-2-(methoxymethoxy)-7-phenylmethoxynaphthalen-1-yl]-6-(methoxymethoxy)-3-phenylmethoxynaphthalen-2-yl]-2-pyridinyl]acetamide
CID 10557530
6-acetamido-3-phenylmethoxypyridine-2-carboxylic acid
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ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate
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ethyl 4-phenylmethoxynaphthalene-2-carboxylate
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ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate?
The IUPAC name of ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate (CID 10772073) is ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate.
What is the SMILES notation for ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate?
The canonical SMILES for ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate is CCOC(=O)N1CCOc2ccc3cc(-c4cccc(NC(C)=O)n4)c(OCc4ccccc4)cc3c2-c2c(ccc3cc(-c4cccc(NC(C)=O)n4)c(OCc4ccccc4)cc23)OCC1.
What is the InChIKey of ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate?
The InChIKey is CSTGXZJNOVQWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49N5O8/c1-4-64-55(63)60-25-27-65-47-23-21-39-29-43(45-17-11-19-51(58-45)56-35(2)61)49(67-33-37-13-7-5-8-14-37)31-41(39)53(47)54-42-32-50(68-34-38-15-9-6-10-16-38)44(30-40(42)22-24-48(54)66-28-26-60)46-18-12-20-52(59-46)57-36(3)62/h5-24,29-32H,4,25-28,33-34H2,1-3H3,(H,56,58,61)(H,57,59,62).
What are the key properties of ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate?
ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate has a molecular weight of 908.02 g/mol, XLogP of 11.09, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,24-bis(6-acetamido-2-pyridinyl)-5,25-bis(phenylmethoxy)-12,18-dioxa-15-azapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-15-carboxylate is sourced from PubChem (CID 10772073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).