ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate

C26H37N3O5 — CID 177046277

IUPACethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate
SMILESCCOC(=O)C(CC)CC[C@H](CC)Nc1cc2c(nn1)-c1c(O)cc(OC)cc1COCCC2
InChIInChI=1S/C26H37N3O5/c1-5-17(26(31)34-7-3)10-11-20(6-2)27-23-14-18-9-8-12-33-16-19-13-21(32-4)15-22(30)24(19)25(18)29-28-23/h13-15,17,20,30H,5-12,16H2,1-4H3,(H,27,28)/t17?,20-/m0/s1
InChIKeySOBUJJIFXXNJKV-OZBJMMHXSA-N
MW471.60 g/mol
LogP4.88
Rot. Bonds10

About ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate

ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate (PubChem CID 177046277) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate.

Molecular Properties

Compound Nameethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate
PubChem CID177046277
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Nameethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate
SMILESCCOC(=O)C(CC)CC[C@H](CC)Nc1cc2c(nn1)-c1c(O)cc(OC)cc1COCCC2
InChIInChI=1S/C26H37N3O5/c1-5-17(26(31)34-7-3)10-11-20(6-2)27-23-14-18-9-8-12-33-16-19-13-21(32-4)15-22(30)24(19)25(18)29-28-23/h13-15,17,20,30H,5-12,16H2,1-4H3,(H,27,28)/t17?,20-/m0/s1
InChIKeySOBUJJIFXXNJKV-OZBJMMHXSA-N
XLogP4.88
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate?
The IUPAC name of ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate (CID 177046277) is ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate.
What is the SMILES notation for ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate?
The canonical SMILES for ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate is CCOC(=O)C(CC)CC[C@H](CC)Nc1cc2c(nn1)-c1c(O)cc(OC)cc1COCCC2.
What is the InChIKey of ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate?
The InChIKey is SOBUJJIFXXNJKV-OZBJMMHXSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-5-17(26(31)34-7-3)10-11-20(6-2)27-23-14-18-9-8-12-33-16-19-13-21(32-4)15-22(30)24(19)25(18)29-28-23/h13-15,17,20,30H,5-12,16H2,1-4H3,(H,27,28)/t17?,20-/m0/s1.
What are the key properties of ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate?
ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate has a molecular weight of 471.60 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-ethyl-5-[(17-hydroxy-15-methoxy-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-yl)amino]heptanoate is sourced from PubChem (CID 177046277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).