(7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione

C45H54N6O8S2 — CID 59549022

IUPAC(7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione
SMILESCS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCS(=O)(=O)NC5=O)cc2)CC1
InChIInChI=1S/C45H54N6O8S2/c1-60(55,56)49-25-23-48(24-26-49)39-20-16-36(50-22-9-12-42(50)53)28-35(39)31-59-37-17-13-33(14-18-37)44-43(32-10-5-4-6-11-32)38-19-15-34-29-40(38)51(44)30-41(52)46-21-7-2-3-8-27-61(57,58)47-45(34)54/h2-3,13-20,28-29,32H,4-12,21-27,30-31H2,1H3,(H,46,52)(H,47,54)/b3-2-
InChIKeyCZDADJKMRLLKJY-IHWYPQMZSA-N
MW871.09 g/mol
LogP5.67
Rot. Bonds8

About (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione

(7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione (PubChem CID 59549022) has the molecular formula C45H54N6O8S2 and a molecular weight of 871.09 g/mol. Its IUPAC name is (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione.

Molecular Properties

Compound Name(7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione
PubChem CID59549022
Molecular FormulaC45H54N6O8S2
Molecular Weight871.09 g/mol
Exact Mass870.34
IUPAC Name(7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione
SMILESCS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCS(=O)(=O)NC5=O)cc2)CC1
InChIInChI=1S/C45H54N6O8S2/c1-60(55,56)49-25-23-48(24-26-49)39-20-16-36(50-22-9-12-42(50)53)28-35(39)31-59-37-17-13-33(14-18-37)44-43(32-10-5-4-6-11-32)38-19-15-34-29-40(38)51(44)30-41(52)46-21-7-2-3-8-27-61(57,58)47-45(34)54/h2-3,13-20,28-29,32H,4-12,21-27,30-31H2,1H3,(H,46,52)(H,47,54)/b3-2-
InChIKeyCZDADJKMRLLKJY-IHWYPQMZSA-N
XLogP5.67
TPSA167.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.09
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione?
The IUPAC name of (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione (CID 59549022) is (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione.
What is the SMILES notation for (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione?
The canonical SMILES for (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione is CS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCS(=O)(=O)NC5=O)cc2)CC1.
What is the InChIKey of (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione?
The InChIKey is CZDADJKMRLLKJY-IHWYPQMZSA-N. The full InChI is InChI=1S/C45H54N6O8S2/c1-60(55,56)49-25-23-48(24-26-49)39-20-16-36(50-22-9-12-42(50)53)28-35(39)31-59-37-17-13-33(14-18-37)44-43(32-10-5-4-6-11-32)38-19-15-34-29-40(38)51(44)30-41(52)46-21-7-2-3-8-27-61(57,58)47-45(34)54/h2-3,13-20,28-29,32H,4-12,21-27,30-31H2,1H3,(H,46,52)(H,47,54)/b3-2-.
What are the key properties of (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione?
(7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione has a molecular weight of 871.09 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-18-cyclohexyl-19-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-11,11-dioxo-11λ6-thia-1,4,12-triazatricyclo[12.5.2.017,20]henicosa-7,14(21),15,17(20),18-pentaene-3,13-dione is sourced from PubChem (CID 59549022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).