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

C33H31N3O2S — CID 59664993

IUPACmethyl 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
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC=Cc1cc2nc(-c4sc(C)nc4C)ccc2cc1-3
InChIInChI=1S/C33H31N3O2S/c1-19-32(39-20(2)34-19)27-14-12-23-16-26-22(17-28(23)35-27)10-7-15-36-29-18-24(33(37)38-3)11-13-25(29)30(31(26)36)21-8-5-4-6-9-21/h7,10-14,16-18,21H,4-6,8-9,15H2,1-3H3
InChIKeyFMCGEGPTAOCOBF-UHFFFAOYSA-N
MW533.70 g/mol
LogP8.46
Rot. Bonds3

About 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

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 (PubChem CID 59664993) has the molecular formula C33H31N3O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID59664993
Molecular FormulaC33H31N3O2S
Molecular Weight533.70 g/mol
Exact Mass533.21
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC=Cc1cc2nc(-c4sc(C)nc4C)ccc2cc1-3
InChIInChI=1S/C33H31N3O2S/c1-19-32(39-20(2)34-19)27-14-12-23-16-26-22(17-28(23)35-27)10-7-15-36-29-18-24(33(37)38-3)11-13-25(29)30(31(26)36)21-8-5-4-6-9-21/h7,10-14,16-18,21H,4-6,8-9,15H2,1-3H3
InChIKeyFMCGEGPTAOCOBF-UHFFFAOYSA-N
XLogP8.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC=Cc1cc2nc(-c4sc(C)nc4C)ccc2cc1-3.
What is the InChIKey of 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?
The InChIKey is FMCGEGPTAOCOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2S/c1-19-32(39-20(2)34-19)27-14-12-23-16-26-22(17-28(23)35-27)10-7-15-36-29-18-24(33(37)38-3)11-13-25(29)30(31(26)36)21-8-5-4-6-9-21/h7,10-14,16-18,21H,4-6,8-9,15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 533.70 g/mol, XLogP of 8.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59664993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).