1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C41H49N9O8S2 — CID 170011244

IUPAC1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCOCC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CC(C3CCc6c3cc3c(c6NC(=O)NS(=O)(=O)c6cc7n(n6)CCN(C)C7)CCC3)C5)CCC4)cnn2C1
InChIInChI=1S/C41H49N9O8S2/c1-48-11-12-49-28(20-48)17-36(45-49)60(55,56)47-41(52)43-37-31-8-4-6-25(31)15-34-29(9-10-32(34)37)27-14-26-13-24-5-3-7-30(24)38(33(26)16-27)44-40(51)46-59(53,54)35-18-42-50-19-23(21-57-2)22-58-39(35)50/h13,15,17-18,23,27,29H,3-12,14,16,19-22H2,1-2H3,(H2,43,47,52)(H2,44,46,51)
InChIKeyUPEVZFSXKUYGAM-UHFFFAOYSA-N
MW860.03 g/mol
LogP3.62
Rot. Bonds9

About 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 170011244) has the molecular formula C41H49N9O8S2 and a molecular weight of 860.03 g/mol. Its IUPAC name is 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

Compound Name1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
PubChem CID170011244
Molecular FormulaC41H49N9O8S2
Molecular Weight860.03 g/mol
Exact Mass859.31
IUPAC Name1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
SMILESCOCC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CC(C3CCc6c3cc3c(c6NC(=O)NS(=O)(=O)c6cc7n(n6)CCN(C)C7)CCC3)C5)CCC4)cnn2C1
InChIInChI=1S/C41H49N9O8S2/c1-48-11-12-49-28(20-48)17-36(45-49)60(55,56)47-41(52)43-37-31-8-4-6-25(31)15-34-29(9-10-32(34)37)27-14-26-13-24-5-3-7-30(24)38(33(26)16-27)44-40(51)46-59(53,54)35-18-42-50-19-23(21-57-2)22-58-39(35)50/h13,15,17-18,23,27,29H,3-12,14,16,19-22H2,1-2H3,(H2,43,47,52)(H2,44,46,51)
InChIKeyUPEVZFSXKUYGAM-UHFFFAOYSA-N
XLogP3.62
TPSA207.88 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.03
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The IUPAC name of 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 170011244) is 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.
What is the SMILES notation for 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The canonical SMILES for 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is COCC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CC(C3CCc6c3cc3c(c6NC(=O)NS(=O)(=O)c6cc7n(n6)CCN(C)C7)CCC3)C5)CCC4)cnn2C1.
What is the InChIKey of 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
The InChIKey is UPEVZFSXKUYGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N9O8S2/c1-48-11-12-49-28(20-48)17-36(45-49)60(55,56)47-41(52)43-37-31-8-4-6-25(31)15-34-29(9-10-32(34)37)27-14-26-13-24-5-3-7-30(24)38(33(26)16-27)44-40(51)46-59(53,54)35-18-42-50-19-23(21-57-2)22-58-39(35)50/h13,15,17-18,23,27,29H,3-12,14,16,19-22H2,1-2H3,(H2,43,47,52)(H2,44,46,51).
What are the key properties of 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?
1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 860.03 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2-[4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-1-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 170011244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).