1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea

C44H53N7O8S2 — CID 137402956

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2CCN(CCCC(C)n4cc(S(=O)(=O)NC(=O)Nc5c6c(cc7c5CCC7)CCC6)ccc4=O)CC2)CCC3)ccn1
InChIInChI=1S/C44H53N7O8S2/c1-28(51-27-34(15-17-40(51)52)61(57,58)49-44(54)47-42-36-12-4-9-30(36)25-31-10-5-13-37(31)42)7-6-22-50-23-19-33(20-24-50)60(55,56)48-43(53)46-41-35-11-3-8-29(35)14-16-38(41)32-18-21-45-39(26-32)59-2/h14-18,21,25-28,33H,3-13,19-20,22-24H2,1-2H3,(H2,46,48,53)(H2,47,49,54)
InChIKeyQGYTVJQWYPNLQR-UHFFFAOYSA-N
MW872.08 g/mol
LogP5.85
Rot. Bonds13

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea (PubChem CID 137402956) has the molecular formula C44H53N7O8S2 and a molecular weight of 872.08 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea
PubChem CID137402956
Molecular FormulaC44H53N7O8S2
Molecular Weight872.08 g/mol
Exact Mass871.34
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2CCN(CCCC(C)n4cc(S(=O)(=O)NC(=O)Nc5c6c(cc7c5CCC7)CCC6)ccc4=O)CC2)CCC3)ccn1
InChIInChI=1S/C44H53N7O8S2/c1-28(51-27-34(15-17-40(51)52)61(57,58)49-44(54)47-42-36-12-4-9-30(36)25-31-10-5-13-37(31)42)7-6-22-50-23-19-33(20-24-50)60(55,56)48-43(53)46-41-35-11-3-8-29(35)14-16-38(41)32-18-21-45-39(26-32)59-2/h14-18,21,25-28,33H,3-13,19-20,22-24H2,1-2H3,(H2,46,48,53)(H2,47,49,54)
InChIKeyQGYTVJQWYPNLQR-UHFFFAOYSA-N
XLogP5.85
TPSA197.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.08
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea (CID 137402956) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2CCN(CCCC(C)n4cc(S(=O)(=O)NC(=O)Nc5c6c(cc7c5CCC7)CCC6)ccc4=O)CC2)CCC3)ccn1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea?
The InChIKey is QGYTVJQWYPNLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N7O8S2/c1-28(51-27-34(15-17-40(51)52)61(57,58)49-44(54)47-42-36-12-4-9-30(36)25-31-10-5-13-37(31)42)7-6-22-50-23-19-33(20-24-50)60(55,56)48-43(53)46-41-35-11-3-8-29(35)14-16-38(41)32-18-21-45-39(26-32)59-2/h14-18,21,25-28,33H,3-13,19-20,22-24H2,1-2H3,(H2,46,48,53)(H2,47,49,54).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea has a molecular weight of 872.08 g/mol, XLogP of 5.85, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-[5-[4-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]piperidin-1-yl]pentan-2-yl]-6-oxo-3-pyridinyl]sulfonyl]urea is sourced from PubChem (CID 137402956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).