1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea

C49H62N8O8S2 — CID 146385836

IUPAC1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
SMILESCc1cc2c(c(NC(=O)NS(=O)(=O)C3CC3C3CN(C)CCC3Oc3nccc(-c4c(C)cc5c(c4NC(=O)NS(C)(=O)=O)CCC5)c3C)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIInChI=1S/C49H62N8O8S2/c1-28-23-31-9-7-11-36(31)45(43(28)33-13-18-50-42(25-33)64-34-15-20-56(4)21-16-34)52-49(59)55-67(62,63)41-26-38(41)39-27-57(5)22-17-40(39)65-47-30(3)35(14-19-51-47)44-29(2)24-32-10-8-12-37(32)46(44)53-48(58)54-66(6,60)61/h13-14,18-19,23-25,34,38-41H,7-12,15-17,20-22,26-27H2,1-6H3,(H2,52,55,59)(H2,53,54,58)
InChIKeyQJQXTXCGNQZPIG-UHFFFAOYSA-N
MW955.22 g/mol
LogP6.51
Rot. Bonds12

About 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea

1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea (PubChem CID 146385836) has the molecular formula C49H62N8O8S2 and a molecular weight of 955.22 g/mol. Its IUPAC name is 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea.

Molecular Properties

Compound Name1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
PubChem CID146385836
Molecular FormulaC49H62N8O8S2
Molecular Weight955.22 g/mol
Exact Mass954.41
IUPAC Name1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
SMILESCc1cc2c(c(NC(=O)NS(=O)(=O)C3CC3C3CN(C)CCC3Oc3nccc(-c4c(C)cc5c(c4NC(=O)NS(C)(=O)=O)CCC5)c3C)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIInChI=1S/C49H62N8O8S2/c1-28-23-31-9-7-11-36(31)45(43(28)33-13-18-50-42(25-33)64-34-15-20-56(4)21-16-34)52-49(59)55-67(62,63)41-26-38(41)39-27-57(5)22-17-40(39)65-47-30(3)35(14-19-51-47)44-29(2)24-32-10-8-12-37(32)46(44)53-48(58)54-66(6,60)61/h13-14,18-19,23-25,34,38-41H,7-12,15-17,20-22,26-27H2,1-6H3,(H2,52,55,59)(H2,53,54,58)
InChIKeyQJQXTXCGNQZPIG-UHFFFAOYSA-N
XLogP6.51
TPSA201.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.22
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?
The IUPAC name of 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea (CID 146385836) is 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea.
What is the SMILES notation for 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?
The canonical SMILES for 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea is Cc1cc2c(c(NC(=O)NS(=O)(=O)C3CC3C3CN(C)CCC3Oc3nccc(-c4c(C)cc5c(c4NC(=O)NS(C)(=O)=O)CCC5)c3C)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2.
What is the InChIKey of 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?
The InChIKey is QJQXTXCGNQZPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N8O8S2/c1-28-23-31-9-7-11-36(31)45(43(28)33-13-18-50-42(25-33)64-34-15-20-56(4)21-16-34)52-49(59)55-67(62,63)41-26-38(41)39-27-57(5)22-17-40(39)65-47-30(3)35(14-19-51-47)44-29(2)24-32-10-8-12-37(32)46(44)53-48(58)54-66(6,60)61/h13-14,18-19,23-25,34,38-41H,7-12,15-17,20-22,26-27H2,1-6H3,(H2,52,55,59)(H2,53,54,58).
What are the key properties of 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?
1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea has a molecular weight of 955.22 g/mol, XLogP of 6.51, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-5-[3-methyl-2-[1-methyl-3-[2-[[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]cyclopropyl]piperidin-4-yl]oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea is sourced from PubChem (CID 146385836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).