17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid

C36H39N3O6S — CID 87449364

IUPAC17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid
SMILESO=C(O)C1=NCC2=C(S1)C1=C(C3CCCCC3)C3=CC=C(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)C3C1=COC2
InChIInChI=1S/C36H39N3O6S/c40-30-7-4-12-39(30)25-8-10-28(38-13-15-43-16-14-38)23(17-25)20-45-29-11-9-26-31(22-5-2-1-3-6-22)33-27(32(26)29)21-44-19-24-18-37-35(36(41)42)46-34(24)33/h8-11,17,21-22,32H,1-7,12-16,18-20H2,(H,41,42)
InChIKeyUDDDUNVISJCYKE-UHFFFAOYSA-N
MW641.79 g/mol
LogP5.90
Rot. Bonds7

About 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid

17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid (PubChem CID 87449364) has the molecular formula C36H39N3O6S and a molecular weight of 641.79 g/mol. Its IUPAC name is 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid
PubChem CID87449364
Molecular FormulaC36H39N3O6S
Molecular Weight641.79 g/mol
Exact Mass641.26
IUPAC Name17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid
SMILESO=C(O)C1=NCC2=C(S1)C1=C(C3CCCCC3)C3=CC=C(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)C3C1=COC2
InChIInChI=1S/C36H39N3O6S/c40-30-7-4-12-39(30)25-8-10-28(38-13-15-43-16-14-38)23(17-25)20-45-29-11-9-26-31(22-5-2-1-3-6-22)33-27(32(26)29)21-44-19-24-18-37-35(36(41)42)46-34(24)33/h8-11,17,21-22,32H,1-7,12-16,18-20H2,(H,41,42)
InChIKeyUDDDUNVISJCYKE-UHFFFAOYSA-N
XLogP5.90
TPSA100.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid?
The IUPAC name of 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid (CID 87449364) is 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid.
What is the SMILES notation for 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid?
The canonical SMILES for 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid is O=C(O)C1=NCC2=C(S1)C1=C(C3CCCCC3)C3=CC=C(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)C3C1=COC2.
What is the InChIKey of 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid?
The InChIKey is UDDDUNVISJCYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6S/c40-30-7-4-12-39(30)25-8-10-28(38-13-15-43-16-14-38)23(17-25)20-45-29-11-9-26-31(22-5-2-1-3-6-22)33-27(32(26)29)21-44-19-24-18-37-35(36(41)42)46-34(24)33/h8-11,17,21-22,32H,1-7,12-16,18-20H2,(H,41,42).
What are the key properties of 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid?
17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid has a molecular weight of 641.79 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-cyclohexyl-13-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-9-oxa-3-thia-5-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),4,10,13,15-hexaene-4-carboxylic acid is sourced from PubChem (CID 87449364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).