13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene

C19H17N7O — CID 22758527

IUPAC13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene
SMILESCCn1ncc2c1ncc1c(OCCc3ccccc3)nc3ncnn3c12
InChIInChI=1S/C19H17N7O/c1-2-25-17-14(11-22-25)16-15(10-20-17)18(24-19-21-12-23-26(16)19)27-9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3
InChIKeyMTQSIIRILHITLO-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.66
Rot. Bonds5

About 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene

13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene (PubChem CID 22758527) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene.

Molecular Properties

Compound Name13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene
PubChem CID22758527
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene
SMILESCCn1ncc2c1ncc1c(OCCc3ccccc3)nc3ncnn3c12
InChIInChI=1S/C19H17N7O/c1-2-25-17-14(11-22-25)16-15(10-20-17)18(24-19-21-12-23-26(16)19)27-9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3
InChIKeyMTQSIIRILHITLO-UHFFFAOYSA-N
XLogP2.66
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene?
The IUPAC name of 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene (CID 22758527) is 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene.
What is the SMILES notation for 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene?
The canonical SMILES for 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene is CCn1ncc2c1ncc1c(OCCc3ccccc3)nc3ncnn3c12.
What is the InChIKey of 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene?
The InChIKey is MTQSIIRILHITLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-2-25-17-14(11-22-25)16-15(10-20-17)18(24-19-21-12-23-26(16)19)27-9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3.
What are the key properties of 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene?
13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene has a molecular weight of 359.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-8-(2-phenylethoxy)-2,3,5,7,11,13,14-heptazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene is sourced from PubChem (CID 22758527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).