ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

C23H28N2O2 — CID 70235592

IUPACethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILESCCCC12C=C(C(=O)OCC)n3c4c(c5ccccc53)CCN(CCC1)C42
InChIInChI=1S/C23H28N2O2/c1-3-11-23-12-7-13-24-14-10-17-16-8-5-6-9-18(16)25(20(17)21(23)24)19(15-23)22(26)27-4-2/h5-6,8-9,15,21H,3-4,7,10-14H2,1-2H3
InChIKeyDSZNKRAXWRJTRQ-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.54
Rot. Bonds4

About ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (PubChem CID 70235592) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.

Molecular Properties

Compound Nameethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
PubChem CID70235592
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Nameethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILESCCCC12C=C(C(=O)OCC)n3c4c(c5ccccc53)CCN(CCC1)C42
InChIInChI=1S/C23H28N2O2/c1-3-11-23-12-7-13-24-14-10-17-16-8-5-6-9-18(16)25(20(17)21(23)24)19(15-23)22(26)27-4-2/h5-6,8-9,15,21H,3-4,7,10-14H2,1-2H3
InChIKeyDSZNKRAXWRJTRQ-UHFFFAOYSA-N
XLogP4.54
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The IUPAC name of ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (CID 70235592) is ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.
What is the SMILES notation for ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The canonical SMILES for ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is CCCC12C=C(C(=O)OCC)n3c4c(c5ccccc53)CCN(CCC1)C42.
What is the InChIKey of ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
The InChIKey is DSZNKRAXWRJTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-3-11-23-12-7-13-24-14-10-17-16-8-5-6-9-18(16)25(20(17)21(23)24)19(15-23)22(26)27-4-2/h5-6,8-9,15,21H,3-4,7,10-14H2,1-2H3.
What are the key properties of ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?
ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is sourced from PubChem (CID 70235592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).