1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea

C72H76N14O12S3 — CID 155076580

IUPAC1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccnc(C(C)C)c2)CCC3c2cc(-c3ccc4c(c3NC(=O)NS(=O)(=O)c3ccnc(CN(C)C)c3)CCC4c3cc(-c4ccc5c(c4NC(=O)NS(=O)(=O)c4ccc(CN(C)C)nc4)CCC5)cc(OC)n3)cc(OC)n2)ccn1
InChIInChI=1S/C72H76N14O12S3/c1-41(2)61-37-49(27-30-74-61)100(92,93)83-71(88)80-68-52(43-25-28-75-64(33-43)96-7)17-19-55-57(21-23-59(55)68)63-32-45(35-66(78-63)98-9)54-18-20-56-58(22-24-60(56)69(54)81-72(89)82-99(90,91)48-26-29-73-47(36-48)40-86(5)6)62-31-44(34-65(77-62)97-8)53-16-13-42-11-10-12-51(42)67(53)79-70(87)84-101(94,95)50-15-14-46(76-38-50)39-85(3)4/h13-20,25-38,41,57-58H,10-12,21-24,39-40H2,1-9H3,(H2,79,84,87)(H2,80,83,88)(H2,81,82,89)
InChIKeyLLIONLCIPVOFGL-UHFFFAOYSA-N
MW1425.69 g/mol
LogP10.51
Rot. Bonds22

About 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea

1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 155076580) has the molecular formula C72H76N14O12S3 and a molecular weight of 1425.69 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID155076580
Molecular FormulaC72H76N14O12S3
Molecular Weight1425.69 g/mol
Exact Mass1424.49
IUPAC Name1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccnc(C(C)C)c2)CCC3c2cc(-c3ccc4c(c3NC(=O)NS(=O)(=O)c3ccnc(CN(C)C)c3)CCC4c3cc(-c4ccc5c(c4NC(=O)NS(=O)(=O)c4ccc(CN(C)C)nc4)CCC5)cc(OC)n3)cc(OC)n2)ccn1
InChIInChI=1S/C72H76N14O12S3/c1-41(2)61-37-49(27-30-74-61)100(92,93)83-71(88)80-68-52(43-25-28-75-64(33-43)96-7)17-19-55-57(21-23-59(55)68)63-32-45(35-66(78-63)98-9)54-18-20-56-58(22-24-60(56)69(54)81-72(89)82-99(90,91)48-26-29-73-47(36-48)40-86(5)6)62-31-44(34-65(77-62)97-8)53-16-13-42-11-10-12-51(42)67(53)79-70(87)84-101(94,95)50-15-14-46(76-38-50)39-85(3)4/h13-20,25-38,41,57-58H,10-12,21-24,39-40H2,1-9H3,(H2,79,84,87)(H2,80,83,88)(H2,81,82,89)
InChIKeyLLIONLCIPVOFGL-UHFFFAOYSA-N
XLogP10.51
TPSA337.32 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001425.69
LogP ≤ 510.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (CID 155076580) is 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccnc(C(C)C)c2)CCC3c2cc(-c3ccc4c(c3NC(=O)NS(=O)(=O)c3ccnc(CN(C)C)c3)CCC4c3cc(-c4ccc5c(c4NC(=O)NS(=O)(=O)c4ccc(CN(C)C)nc4)CCC5)cc(OC)n3)cc(OC)n2)ccn1.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is LLIONLCIPVOFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76N14O12S3/c1-41(2)61-37-49(27-30-74-61)100(92,93)83-71(88)80-68-52(43-25-28-75-64(33-43)96-7)17-19-55-57(21-23-59(55)68)63-32-45(35-66(78-63)98-9)54-18-20-56-58(22-24-60(56)69(54)81-72(89)82-99(90,91)48-26-29-73-47(36-48)40-86(5)6)62-31-44(34-65(77-62)97-8)53-16-13-42-11-10-12-51(42)67(53)79-70(87)84-101(94,95)50-15-14-46(76-38-50)39-85(3)4/h13-20,25-38,41,57-58H,10-12,21-24,39-40H2,1-9H3,(H2,79,84,87)(H2,80,83,88)(H2,81,82,89).
What are the key properties of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 1425.69 g/mol, XLogP of 10.51, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[1-[4-[4-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-5-yl]-6-methoxy-2-pyridinyl]-5-[2-methoxy-6-[5-(2-methoxy-4-pyridinyl)-4-[(2-propan-2-yl-4-pyridinyl)sulfonylcarbamoylamino]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 155076580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).