ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate

C20H24N4O5 — CID 129101944

IUPACethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2-c2cnc1[nH]2
InChIInChI=1S/C20H24N4O5/c1-3-29-19(26)14-6-4-5-7-17(25)23-15-10-12(22-20(27)28-2)8-9-13(15)16-11-21-18(14)24-16/h8-11,14H,3-7H2,1-2H3,(H,21,24)(H,22,27)(H,23,25)
InChIKeyOJRXMQZFYSYLBS-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.41
Rot. Bonds3

About ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate

ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate (PubChem CID 129101944) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
PubChem CID129101944
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Nameethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2-c2cnc1[nH]2
InChIInChI=1S/C20H24N4O5/c1-3-29-19(26)14-6-4-5-7-17(25)23-15-10-12(22-20(27)28-2)8-9-13(15)16-11-21-18(14)24-16/h8-11,14H,3-7H2,1-2H3,(H,21,24)(H,22,27)(H,23,25)
InChIKeyOJRXMQZFYSYLBS-UHFFFAOYSA-N
XLogP3.41
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate?
The IUPAC name of ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate (CID 129101944) is ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate.
What is the SMILES notation for ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate?
The canonical SMILES for ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate is CCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2-c2cnc1[nH]2.
What is the InChIKey of ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate?
The InChIKey is OJRXMQZFYSYLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-3-29-19(26)14-6-4-5-7-17(25)23-15-10-12(22-20(27)28-2)8-9-13(15)16-11-21-18(14)24-16/h8-11,14H,3-7H2,1-2H3,(H,21,24)(H,22,27)(H,23,25).
What are the key properties of ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate?
ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate is sourced from PubChem (CID 129101944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).