methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate

C31H29N3O3S — CID 91413312

IUPACmethyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3c4cc5ccc(-c6sc(C)nc6C)[nH]c5cc4c(O)n3c2c1
InChIInChI=1S/C31H29N3O3S/c1-16-29(38-17(2)32-16)24-12-10-19-13-22-23(15-25(19)33-24)30(35)34-26-14-20(31(36)37-3)9-11-21(26)27(28(22)34)18-7-5-4-6-8-18/h9-15,18,33,35H,4-8H2,1-3H3
InChIKeyZCYDLGSQHWPBHA-UHFFFAOYSA-N
MW523.66 g/mol
LogP8.01
Rot. Bonds3

About methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate

methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate (PubChem CID 91413312) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate
PubChem CID91413312
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Namemethyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3c4cc5ccc(-c6sc(C)nc6C)[nH]c5cc4c(O)n3c2c1
InChIInChI=1S/C31H29N3O3S/c1-16-29(38-17(2)32-16)24-12-10-19-13-22-23(15-25(19)33-24)30(35)34-26-14-20(31(36)37-3)9-11-21(26)27(28(22)34)18-7-5-4-6-8-18/h9-15,18,33,35H,4-8H2,1-3H3
InChIKeyZCYDLGSQHWPBHA-UHFFFAOYSA-N
XLogP8.01
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate (CID 91413312) is methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3c4cc5ccc(-c6sc(C)nc6C)[nH]c5cc4c(O)n3c2c1.
What is the InChIKey of methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate?
The InChIKey is ZCYDLGSQHWPBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-16-29(38-17(2)32-16)24-12-10-19-13-22-23(15-25(19)33-24)30(35)34-26-14-20(31(36)37-3)9-11-21(26)27(28(22)34)18-7-5-4-6-8-18/h9-15,18,33,35H,4-8H2,1-3H3.
What are the key properties of methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate?
methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 8.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-16-(2,4-dimethyl-1,3-thiazol-5-yl)-11-hydroxy-10,15-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,11,13,16,18-nonaene-7-carboxylate is sourced from PubChem (CID 91413312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).