23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

C32H37ClN4O4S — CID 71595682

IUPAC23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
SMILESCN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2ccc(Cl)cc2-4)C(=O)C1
InChIInChI=1S/C32H37ClN4O4S/c1-35-14-6-7-15-36(2)42(40,41)34-32(39)23-11-13-26-28(17-23)37-19-24(29(38)20-35)16-22-10-12-25(33)18-27(22)31(37)30(26)21-8-4-3-5-9-21/h10-13,16-18,21H,3-9,14-15,19-20H2,1-2H3,(H,34,39)
InChIKeyQXMICQWGHDCHQZ-UHFFFAOYSA-N
MW609.19 g/mol
LogP5.61
Rot. Bonds1

About 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (PubChem CID 71595682) has the molecular formula C32H37ClN4O4S and a molecular weight of 609.19 g/mol. Its IUPAC name is 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.

Molecular Properties

Compound Name23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
PubChem CID71595682
Molecular FormulaC32H37ClN4O4S
Molecular Weight609.19 g/mol
Exact Mass608.22
IUPAC Name23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
SMILESCN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2ccc(Cl)cc2-4)C(=O)C1
InChIInChI=1S/C32H37ClN4O4S/c1-35-14-6-7-15-36(2)42(40,41)34-32(39)23-11-13-26-28(17-23)37-19-24(29(38)20-35)16-22-10-12-25(33)18-27(22)31(37)30(26)21-8-4-3-5-9-21/h10-13,16-18,21H,3-9,14-15,19-20H2,1-2H3,(H,34,39)
InChIKeyQXMICQWGHDCHQZ-UHFFFAOYSA-N
XLogP5.61
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.19
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The IUPAC name of 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (CID 71595682) is 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.
What is the SMILES notation for 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The canonical SMILES for 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is CN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2ccc(Cl)cc2-4)C(=O)C1.
What is the InChIKey of 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The InChIKey is QXMICQWGHDCHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O4S/c1-35-14-6-7-15-36(2)42(40,41)34-32(39)23-11-13-26-28(17-23)37-19-24(29(38)20-35)16-22-10-12-25(33)18-27(22)31(37)30(26)21-8-4-3-5-9-21/h10-13,16-18,21H,3-9,14-15,19-20H2,1-2H3,(H,34,39).
What are the key properties of 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione has a molecular weight of 609.19 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-chloro-28-cyclohexyl-10,15-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is sourced from PubChem (CID 71595682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).