18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione

C30H38N4O2S — CID 71072141

IUPAC18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
SMILESCN1CCCSNC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccc4)n(c3c2)CC(=O)N(C)CC1
InChIInChI=1S/C30H38N4O2S/c1-32-16-9-19-37-31-30(36)24-14-15-25-26(20-24)34(21-27(35)33(2)18-17-32)29(23-12-7-4-8-13-23)28(25)22-10-5-3-6-11-22/h4,7-8,12-15,20,22H,3,5-6,9-11,16-19,21H2,1-2H3,(H,31,36)
InChIKeyIBKQZBYRUDLPKL-UHFFFAOYSA-N
MW518.73 g/mol
LogP5.53
Rot. Bonds2

About 18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione

18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione (PubChem CID 71072141) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is 18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione.

Molecular Properties

Compound Name18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
PubChem CID71072141
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
SMILESCN1CCCSNC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccc4)n(c3c2)CC(=O)N(C)CC1
InChIInChI=1S/C30H38N4O2S/c1-32-16-9-19-37-31-30(36)24-14-15-25-26(20-24)34(21-27(35)33(2)18-17-32)29(23-12-7-4-8-13-23)28(25)22-10-5-3-6-11-22/h4,7-8,12-15,20,22H,3,5-6,9-11,16-19,21H2,1-2H3,(H,31,36)
InChIKeyIBKQZBYRUDLPKL-UHFFFAOYSA-N
XLogP5.53
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?
The IUPAC name of 18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione (CID 71072141) is 18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione.
What is the SMILES notation for 18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?
The canonical SMILES for 18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione is CN1CCCSNC(=O)c2ccc3c(C4CCCCC4)c(-c4ccccc4)n(c3c2)CC(=O)N(C)CC1.
What is the InChIKey of 18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?
The InChIKey is IBKQZBYRUDLPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-32-16-9-19-37-31-30(36)24-14-15-25-26(20-24)34(21-27(35)33(2)18-17-32)29(23-12-7-4-8-13-23)28(25)22-10-5-3-6-11-22/h4,7-8,12-15,20,22H,3,5-6,9-11,16-19,21H2,1-2H3,(H,31,36).
What are the key properties of 18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?
18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione has a molecular weight of 518.73 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-cyclohexyl-4,7-dimethyl-19-phenyl-11-thia-1,4,7,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione is sourced from PubChem (CID 71072141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).