3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid

C36H34N4O5S — CID 59664878

IUPAC3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc4c(cc3n2)C(=O)C(C(=O)N2CCOCC2)n2c-4c(C3CCCCC3)c3ccc(C(=O)O)cc32)s1
InChIInChI=1S/C36H34N4O5S/c1-19-34(46-20(2)37-19)27-11-9-22-16-25-26(18-28(22)38-27)33(41)32(35(42)39-12-14-45-15-13-39)40-29-17-23(36(43)44)8-10-24(29)30(31(25)40)21-6-4-3-5-7-21/h8-11,16-18,21,32H,3-7,12-15H2,1-2H3,(H,43,44)
InChIKeyGEJVGYMXFAORQU-UHFFFAOYSA-N
MW634.76 g/mol
LogP6.94
Rot. Bonds4

About 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid

3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid (PubChem CID 59664878) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid
PubChem CID59664878
Molecular FormulaC36H34N4O5S
Molecular Weight634.76 g/mol
Exact Mass634.22
IUPAC Name3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc4c(cc3n2)C(=O)C(C(=O)N2CCOCC2)n2c-4c(C3CCCCC3)c3ccc(C(=O)O)cc32)s1
InChIInChI=1S/C36H34N4O5S/c1-19-34(46-20(2)37-19)27-11-9-22-16-25-26(18-28(22)38-27)33(41)32(35(42)39-12-14-45-15-13-39)40-29-17-23(36(43)44)8-10-24(29)30(31(25)40)21-6-4-3-5-7-21/h8-11,16-18,21,32H,3-7,12-15H2,1-2H3,(H,43,44)
InChIKeyGEJVGYMXFAORQU-UHFFFAOYSA-N
XLogP6.94
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid with MolForge

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Related Compounds

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(morpholine-4-carbonyl)indole-6-carboxylic acid
CID 69360012
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-ylethyl)indole-6-carboxylic acid
CID 58710267
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-nitroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 11549185
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
CID 11512861
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid
CID 174530817
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-1-ium-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 143261915
2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-(2H-tetrazol-5-yl)indol-1-yl]-1-morpholin-4-ylethanone
CID 11707210
methyl 3-cyclohexyl-18-(2,4-dimethyl-1,3-thiazol-5-yl)-10,17-diazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene-7-carboxylate
CID 59664993
3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid
CID 11563785
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
CID 11534840
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)-N-[2-(2H-tetrazol-5-yl)ethyl]indole-6-carboxamide
CID 58710292
1-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
CID 5276046

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid (CID 59664878) is 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid is Cc1nc(C)c(-c2ccc3cc4c(cc3n2)C(=O)C(C(=O)N2CCOCC2)n2c-4c(C3CCCCC3)c3ccc(C(=O)O)cc32)s1.
What is the InChIKey of 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid?
The InChIKey is GEJVGYMXFAORQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-19-34(46-20(2)37-19)27-11-9-22-16-25-26(18-28(22)38-27)33(41)32(35(42)39-12-14-45-15-13-39)40-29-17-23(36(43)44)8-10-24(29)30(31(25)40)21-6-4-3-5-7-21/h8-11,16-18,21,32H,3-7,12-15H2,1-2H3,(H,43,44).
What are the key properties of 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid?
3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid has a molecular weight of 634.76 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-11-(morpholine-4-carbonyl)-12-oxo-10,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4(9),5,7,14,16,18,20-nonaene-7-carboxylic acid is sourced from PubChem (CID 59664878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).