ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate

C26H23NO2 — CID 102066296

IUPACethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate
SMILESCCOC(=O)C1(N)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C26H23NO2/c1-2-29-25(28)26(27)15-19-13-11-17-7-3-5-9-21(17)23(19)24-20(16-26)14-12-18-8-4-6-10-22(18)24/h3-14H,2,15-16,27H2,1H3
InChIKeyUYFLUVRJWNEJFF-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.02
Rot. Bonds2

About ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate

ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate (PubChem CID 102066296) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate.

Molecular Properties

Compound Nameethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate
PubChem CID102066296
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Nameethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate
SMILESCCOC(=O)C1(N)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C26H23NO2/c1-2-29-25(28)26(27)15-19-13-11-17-7-3-5-9-21(17)23(19)24-20(16-26)14-12-18-8-4-6-10-22(18)24/h3-14H,2,15-16,27H2,1H3
InChIKeyUYFLUVRJWNEJFF-UHFFFAOYSA-N
XLogP5.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate with MolForge

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Related Compounds

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CID 91306842
13-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylic acid
CID 100983430
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Frequently Asked Questions

What is the IUPAC name of ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate?
The IUPAC name of ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate (CID 102066296) is ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate.
What is the SMILES notation for ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate?
The canonical SMILES for ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate is CCOC(=O)C1(N)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.
What is the InChIKey of ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate?
The InChIKey is UYFLUVRJWNEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2/c1-2-29-25(28)26(27)15-19-13-11-17-7-3-5-9-21(17)23(19)24-20(16-26)14-12-18-8-4-6-10-22(18)24/h3-14H,2,15-16,27H2,1H3.
What are the key properties of ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate?
ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-aminopentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate is sourced from PubChem (CID 102066296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).