8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide

C56H79IN8O9S2 — CID 161452046

IUPAC8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide
SMILESCc1cc(N)c(I)c(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.Cc1cc2c(c(C)c1CCS(=O)(=O)N1CCC3(CC1)N=C(C1CCC(C)CC1)NC3=O)C(=O)N(C(C)(C)C)C(=O)C2.[C-]#[O+]
InChIInChI=1S/C31H44N4O5S.C24H35IN4O3S.CO/c1-19-7-9-22(10-8-19)27-32-29(38)31(33-27)12-14-34(15-13-31)41(39,40)16-11-24-20(2)17-23-18-25(36)35(30(4,5)6)28(37)26(23)21(24)3;1-15-4-6-18(7-5-15)22-27-23(30)24(28-22)9-11-29(12-10-24)33(31,32)13-8-19-16(2)14-20(26)21(25)17(19)3;1-2/h17,19,22H,7-16,18H2,1-6H3,(H,32,33,38);14-15,18H,4-13,26H2,1-3H3,(H,27,28,30);
InChIKeyWAQRZFYJTJEFTM-UHFFFAOYSA-N
MW1199.33 g/mol
LogP7.20
Rot. Bonds10

About 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide

8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide (PubChem CID 161452046) has the molecular formula C56H79IN8O9S2 and a molecular weight of 1199.33 g/mol. Its IUPAC name is 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide.

Molecular Properties

Compound Name8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide
PubChem CID161452046
Molecular FormulaC56H79IN8O9S2
Molecular Weight1199.33 g/mol
Exact Mass1198.45
IUPAC Name8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide
SMILESCc1cc(N)c(I)c(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.Cc1cc2c(c(C)c1CCS(=O)(=O)N1CCC3(CC1)N=C(C1CCC(C)CC1)NC3=O)C(=O)N(C(C)(C)C)C(=O)C2.[C-]#[O+]
InChIInChI=1S/C31H44N4O5S.C24H35IN4O3S.CO/c1-19-7-9-22(10-8-19)27-32-29(38)31(33-27)12-14-34(15-13-31)41(39,40)16-11-24-20(2)17-23-18-25(36)35(30(4,5)6)28(37)26(23)21(24)3;1-15-4-6-18(7-5-15)22-27-23(30)24(28-22)9-11-29(12-10-24)33(31,32)13-8-19-16(2)14-20(26)21(25)17(19)3;1-2/h17,19,22H,7-16,18H2,1-6H3,(H,32,33,38);14-15,18H,4-13,26H2,1-3H3,(H,27,28,30);
InChIKeyWAQRZFYJTJEFTM-UHFFFAOYSA-N
XLogP7.20
TPSA240.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.33
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide?
The IUPAC name of 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide (CID 161452046) is 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide.
What is the SMILES notation for 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide?
The canonical SMILES for 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide is Cc1cc(N)c(I)c(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.Cc1cc2c(c(C)c1CCS(=O)(=O)N1CCC3(CC1)N=C(C1CCC(C)CC1)NC3=O)C(=O)N(C(C)(C)C)C(=O)C2.[C-]#[O+].
What is the InChIKey of 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide?
The InChIKey is WAQRZFYJTJEFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5S.C24H35IN4O3S.CO/c1-19-7-9-22(10-8-19)27-32-29(38)31(33-27)12-14-34(15-13-31)41(39,40)16-11-24-20(2)17-23-18-25(36)35(30(4,5)6)28(37)26(23)21(24)3;1-15-4-6-18(7-5-15)22-27-23(30)24(28-22)9-11-29(12-10-24)33(31,32)13-8-19-16(2)14-20(26)21(25)17(19)3;1-2/h17,19,22H,7-16,18H2,1-6H3,(H,32,33,38);14-15,18H,4-13,26H2,1-3H3,(H,27,28,30);.
What are the key properties of 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide?
8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide has a molecular weight of 1199.33 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-amino-3-iodo-2,6-dimethylphenyl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-tert-butyl-6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione;carbon monoxide is sourced from PubChem (CID 161452046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).