(1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione

C36H41N7O6 — CID 155738342

IUPAC(1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione
SMILESCc1cc(C[C@H]2NOCc3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/COCCOCCOCCN(C)C2=O)cc2cn[nH]c12
InChIInChI=1S/C36H41N7O6/c1-23-12-25(13-28-21-39-41-32(23)28)16-30-34(44)43(2)5-7-47-9-11-48-10-8-46-6-3-4-24-15-29-33(38-19-24)40-35(45)36(29)17-27-14-26(22-49-42-30)20-37-31(27)18-36/h3-4,12-15,19-21,30,42H,5-11,16-18,22H2,1-2H3,(H,39,41)(H,38,40,45)/b4-3+/t30-,36+/m1/s1
InChIKeyYCKPOLLECBPZFX-ULWAPASLSA-N
MW667.77 g/mol
LogP2.82
Rot. Bonds2

About (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione

(1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione (PubChem CID 155738342) has the molecular formula C36H41N7O6 and a molecular weight of 667.77 g/mol. Its IUPAC name is (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione.

Molecular Properties

Compound Name(1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione
PubChem CID155738342
Molecular FormulaC36H41N7O6
Molecular Weight667.77 g/mol
Exact Mass667.31
IUPAC Name(1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione
SMILESCc1cc(C[C@H]2NOCc3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/COCCOCCOCCN(C)C2=O)cc2cn[nH]c12
InChIInChI=1S/C36H41N7O6/c1-23-12-25(13-28-21-39-41-32(23)28)16-30-34(44)43(2)5-7-47-9-11-48-10-8-46-6-3-4-24-15-29-33(38-19-24)40-35(45)36(29)17-27-14-26(22-49-42-30)20-37-31(27)18-36/h3-4,12-15,19-21,30,42H,5-11,16-18,22H2,1-2H3,(H,39,41)(H,38,40,45)/b4-3+/t30-,36+/m1/s1
InChIKeyYCKPOLLECBPZFX-ULWAPASLSA-N
XLogP2.82
TPSA152.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.77
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione?
The IUPAC name of (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione (CID 155738342) is (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione.
What is the SMILES notation for (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione?
The canonical SMILES for (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione is Cc1cc(C[C@H]2NOCc3cnc4c(c3)C[C@@]3(C4)C(=O)Nc4ncc(cc43)/C=C/COCCOCCOCCN(C)C2=O)cc2cn[nH]c12.
What is the InChIKey of (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione?
The InChIKey is YCKPOLLECBPZFX-ULWAPASLSA-N. The full InChI is InChI=1S/C36H41N7O6/c1-23-12-25(13-28-21-39-41-32(23)28)16-30-34(44)43(2)5-7-47-9-11-48-10-8-46-6-3-4-24-15-29-33(38-19-24)40-35(45)36(29)17-27-14-26(22-49-42-30)20-37-31(27)18-36/h3-4,12-15,19-21,30,42H,5-11,16-18,22H2,1-2H3,(H,39,41)(H,38,40,45)/b4-3+/t30-,36+/m1/s1.
What are the key properties of (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione?
(1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione has a molecular weight of 667.77 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,24E)-13-methyl-11-[(7-methyl-1H-indazol-5-yl)methyl]-9,16,19,22-tetraoxa-5,10,13,28,30-pentazapentacyclo[24.5.2.11,4.13,7.029,32]pentatriaconta-3,5,7(34),24,26(33),27,29(32)-heptaene-12,31-dione is sourced from PubChem (CID 155738342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).