1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea

C52H54N8O9S3 — CID 156857591

IUPAC1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4c(o2)C2CCN(C4)C(c4cc(-c5ccnc(OC)c5)c(NC(=O)NS(=O)(=O)c5cc6c(s5)C5CCN(CC5)C6)c5c4CCC5)C2)CCC3)ccn1
InChIInChI=1S/C52H54N8O9S3/c1-67-43-22-31(11-16-53-43)37-10-9-29-5-3-6-36(29)47(37)55-51(61)57-71(63,64)45-24-34-28-60-20-15-33(49(34)69-45)21-42(60)41-26-40(32-12-17-54-44(23-32)68-2)48(39-8-4-7-38(39)41)56-52(62)58-72(65,66)46-25-35-27-59-18-13-30(14-19-59)50(35)70-46/h9-12,16-17,22-26,30,33,42H,3-8,13-15,18-21,27-28H2,1-2H3,(H2,55,57,61)(H2,56,58,62)
InChIKeyZQMJYULEISXJLW-UHFFFAOYSA-N
MW1031.25 g/mol
LogP8.61
Rot. Bonds11

About 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea

1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea (PubChem CID 156857591) has the molecular formula C52H54N8O9S3 and a molecular weight of 1031.25 g/mol. Its IUPAC name is 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea
PubChem CID156857591
Molecular FormulaC52H54N8O9S3
Molecular Weight1031.25 g/mol
Exact Mass1030.32
IUPAC Name1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4c(o2)C2CCN(C4)C(c4cc(-c5ccnc(OC)c5)c(NC(=O)NS(=O)(=O)c5cc6c(s5)C5CCN(CC5)C6)c5c4CCC5)C2)CCC3)ccn1
InChIInChI=1S/C52H54N8O9S3/c1-67-43-22-31(11-16-53-43)37-10-9-29-5-3-6-36(29)47(37)55-51(61)57-71(63,64)45-24-34-28-60-20-15-33(49(34)69-45)21-42(60)41-26-40(32-12-17-54-44(23-32)68-2)48(39-8-4-7-38(39)41)56-52(62)58-72(65,66)46-25-35-27-59-18-13-30(14-19-59)50(35)70-46/h9-12,16-17,22-26,30,33,42H,3-8,13-15,18-21,27-28H2,1-2H3,(H2,55,57,61)(H2,56,58,62)
InChIKeyZQMJYULEISXJLW-UHFFFAOYSA-N
XLogP8.61
TPSA214.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.25
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea?
The IUPAC name of 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea (CID 156857591) is 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea.
What is the SMILES notation for 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea?
The canonical SMILES for 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc4c(o2)C2CCN(C4)C(c4cc(-c5ccnc(OC)c5)c(NC(=O)NS(=O)(=O)c5cc6c(s5)C5CCN(CC5)C6)c5c4CCC5)C2)CCC3)ccn1.
What is the InChIKey of 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea?
The InChIKey is ZQMJYULEISXJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N8O9S3/c1-67-43-22-31(11-16-53-43)37-10-9-29-5-3-6-36(29)47(37)55-51(61)57-71(63,64)45-24-34-28-60-20-15-33(49(34)69-45)21-42(60)41-26-40(32-12-17-54-44(23-32)68-2)48(39-8-4-7-38(39)41)56-52(62)58-72(65,66)46-25-35-27-59-18-13-30(14-19-59)50(35)70-46/h9-12,16-17,22-26,30,33,42H,3-8,13-15,18-21,27-28H2,1-2H3,(H2,55,57,61)(H2,56,58,62).
What are the key properties of 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea?
1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea has a molecular weight of 1031.25 g/mol, XLogP of 8.61, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[[9-[6-(2-methoxy-4-pyridinyl)-7-(3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-ylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-4-yl]-3-oxa-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-4-yl]sulfonyl]urea is sourced from PubChem (CID 156857591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).