8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C46H40Cl4N6O8S — CID 91122043

IUPAC8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccccc1-c1cc(Sc2cc(-c3ccccc3OC)c(C=CC(=O)N3CCC4(CC3)NC(=O)NC4=O)c(Cl)c2Cl)c(Cl)c(Cl)c1C=CC(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C46H40Cl4N6O8S/c1-63-31-9-5-3-7-25(31)29-23-33(39(49)37(47)27(29)11-13-35(57)55-19-15-45(16-20-55)41(59)51-43(61)53-45)65-34-24-30(26-8-4-6-10-32(26)64-2)28(38(48)40(34)50)12-14-36(58)56-21-17-46(18-22-56)42(60)52-44(62)54-46/h3-14,23-24H,15-22H2,1-2H3,(H2,51,53,59,61)(H2,52,54,60,62)
InChIKeyZVUIVNWBPRSUMF-UHFFFAOYSA-N
MW978.74 g/mol
LogP8.23
Rot. Bonds10

About 8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 91122043) has the molecular formula C46H40Cl4N6O8S and a molecular weight of 978.74 g/mol. Its IUPAC name is 8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID91122043
Molecular FormulaC46H40Cl4N6O8S
Molecular Weight978.74 g/mol
Exact Mass976.14
IUPAC Name8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccccc1-c1cc(Sc2cc(-c3ccccc3OC)c(C=CC(=O)N3CCC4(CC3)NC(=O)NC4=O)c(Cl)c2Cl)c(Cl)c(Cl)c1C=CC(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C46H40Cl4N6O8S/c1-63-31-9-5-3-7-25(31)29-23-33(39(49)37(47)27(29)11-13-35(57)55-19-15-45(16-20-55)41(59)51-43(61)53-45)65-34-24-30(26-8-4-6-10-32(26)64-2)28(38(48)40(34)50)12-14-36(58)56-21-17-46(18-22-56)42(60)52-44(62)54-46/h3-14,23-24H,15-22H2,1-2H3,(H2,51,53,59,61)(H2,52,54,60,62)
InChIKeyZVUIVNWBPRSUMF-UHFFFAOYSA-N
XLogP8.23
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.74
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 91122043) is 8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccccc1-c1cc(Sc2cc(-c3ccccc3OC)c(C=CC(=O)N3CCC4(CC3)NC(=O)NC4=O)c(Cl)c2Cl)c(Cl)c(Cl)c1C=CC(=O)N1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of 8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ZVUIVNWBPRSUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40Cl4N6O8S/c1-63-31-9-5-3-7-25(31)29-23-33(39(49)37(47)27(29)11-13-35(57)55-19-15-45(16-20-55)41(59)51-43(61)53-45)65-34-24-30(26-8-4-6-10-32(26)64-2)28(38(48)40(34)50)12-14-36(58)56-21-17-46(18-22-56)42(60)52-44(62)54-46/h3-14,23-24H,15-22H2,1-2H3,(H2,51,53,59,61)(H2,52,54,60,62).
What are the key properties of 8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 978.74 g/mol, XLogP of 8.23, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2,3-dichloro-4-[2,3-dichloro-4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-5-(2-methoxyphenyl)phenyl]sulfanyl-6-(2-methoxyphenyl)phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 91122043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).