ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

C22H28N2O3 — CID 86302835

IUPACethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCCOC(=O)n1c2c(c3cc(O)ccc31)CCN1C[C@H]3C[C@H](CC)C1[C@H]2C3
InChIInChI=1S/C22H28N2O3/c1-3-14-9-13-10-18-20(14)23(12-13)8-7-16-17-11-15(25)5-6-19(17)24(21(16)18)22(26)27-4-2/h5-6,11,13-14,18,20,25H,3-4,7-10,12H2,1-2H3/t13-,14-,18+,20?/m0/s1
InChIKeyOBKURPSFBPDPMR-ZVPDZQSXSA-N
MW368.48 g/mol
LogP4.11
Rot. Bonds2

About ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (PubChem CID 86302835) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
PubChem CID86302835
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCCOC(=O)n1c2c(c3cc(O)ccc31)CCN1C[C@H]3C[C@H](CC)C1[C@H]2C3
InChIInChI=1S/C22H28N2O3/c1-3-14-9-13-10-18-20(14)23(12-13)8-7-16-17-11-15(25)5-6-19(17)24(21(16)18)22(26)27-4-2/h5-6,11,13-14,18,20,25H,3-4,7-10,12H2,1-2H3/t13-,14-,18+,20?/m0/s1
InChIKeyOBKURPSFBPDPMR-ZVPDZQSXSA-N
XLogP4.11
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The IUPAC name of ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (CID 86302835) is ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.
What is the SMILES notation for ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The canonical SMILES for ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is CCOC(=O)n1c2c(c3cc(O)ccc31)CCN1C[C@H]3C[C@H](CC)C1[C@H]2C3.
What is the InChIKey of ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The InChIKey is OBKURPSFBPDPMR-ZVPDZQSXSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-14-9-13-10-18-20(14)23(12-13)8-7-16-17-11-15(25)5-6-19(17)24(21(16)18)22(26)27-4-2/h5-6,11,13-14,18,20,25H,3-4,7-10,12H2,1-2H3/t13-,14-,18+,20?/m0/s1.
What are the key properties of ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is sourced from PubChem (CID 86302835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).