2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol

C107H115N19O6S — CID 159233947

About 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol

2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol (PubChem CID 159233947) has the molecular formula C107H115N19O6S and a molecular weight of 1795.29 g/mol. Its IUPAC name is 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol.

Molecular Properties

• Compound Name: 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol
• PubChem CID: 159233947
• Molecular Formula: C107H115N19O6S
• Molecular Weight: 1795.29 g/mol
• Exact Mass: 1793.90
• IUPAC Name: 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol
• SMILES: C=C/C(O)=C\C=C\c1nc2ccc3[nH]ncc3c2c2c1COCC2.C=Cc1[nH]ncc1-c1cnc(-c2ccc(O)cc2)cc1CCC(C)NC(C)=O.CCCN(CCO)C1C=CC(CC2=C(C3=C(N)C=CC4NN=CC34)CCCC2)=CC1.Nc1nc2cc(/C(=N/c3ccc4[nH]ncc4c3)C3=CCCCC3)ccc2s1.OC1=CC=C(c2nc3c(ccc4[nH]ncc43)c3c2CCCC3)CC1
• InChI: InChI=1S/C25H36N4O.C22H24N4O2.C21H19N5S.C20H19N3O.C19H17N3O2/c1-2-13-29(14-15-30)20-9-7-18(8-10-20)16-19-5-3-4-6-21(19)25-22-17-27-28-24(22)12-11-23(25)26;1-4-21-20(13-24-26-21)19-12-23-22(16-7-9-18(28)10-8-16)11-17(19)6-5-14(2)25-15(3)27;22-21-25-18-11-14(6-9-19(18)27-21)20(13-4-2-1-3-5-13)24-16-7-8-17-15(10-16)12-23-26-17;24-13-7-5-12(6-8-13)19-15-4-2-1-3-14(15)16-9-10-18-17(11-21-23-18)20(16)22-19;1-2-12(23)4-3-5-16-15-11-24-9-8-13(15)19-14-10-20-22-17(14)6-7-18(19)21-16/h7-9,11-12,17,20,22,24,28,30H,2-6,10,13-16,26H2,1H3;4,7-14,28H,1,5-6H2,2-3H3,(H,24,26)(H,25,27);4,6-12H,1-3,5H2,(H2,22,25)(H,23,26);5,7,9-11,24H,1-4,6,8H2,(H,21,23);2-7,10,23H,1,8-9,11H2,(H,20,22)/b;;24-20+;;5-3+,12-4+
• InChIKey: KTFWKUIUKCOCIS-DGLLPYPZSA-N
• XLogP: 21.32
• TPSA: 377.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1795.29
LogP ≤ 5	21.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol?

The IUPAC name of 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol (CID 159233947) is 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol.

What is the SMILES notation for 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol?

The canonical SMILES for 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol is C=C/C(O)=C\C=C\c1nc2ccc3[nH]ncc3c2c2c1COCC2.C=Cc1[nH]ncc1-c1cnc(-c2ccc(O)cc2)cc1CCC(C)NC(C)=O.CCCN(CCO)C1C=CC(CC2=C(C3=C(N)C=CC4NN=CC34)CCCC2)=CC1.Nc1nc2cc(/C(=N/c3ccc4[nH]ncc4c3)C3=CCCCC3)ccc2s1.OC1=CC=C(c2nc3c(ccc4[nH]ncc43)c3c2CCCC3)CC1.

What is the InChIKey of 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol?

The InChIKey is KTFWKUIUKCOCIS-DGLLPYPZSA-N. The full InChI is InChI=1S/C25H36N4O.C22H24N4O2.C21H19N5S.C20H19N3O.C19H17N3O2/c1-2-13-29(14-15-30)20-9-7-18(8-10-20)16-19-5-3-4-6-21(19)25-22-17-27-28-24(22)12-11-23(25)26;1-4-21-20(13-24-26-21)19-12-23-22(16-7-9-18(28)10-8-16)11-17(19)6-5-14(2)25-15(3)27;22-21-25-18-11-14(6-9-19(18)27-21)20(13-4-2-1-3-5-13)24-16-7-8-17-15(10-16)12-23-26-17;24-13-7-5-12(6-8-13)19-15-4-2-1-3-14(15)16-9-10-18-17(11-21-23-18)20(16)22-19;1-2-12(23)4-3-5-16-15-11-24-9-8-13(15)19-14-10-20-22-17(14)6-7-18(19)21-16/h7-9,11-12,17,20,22,24,28,30H,2-6,10,13-16,26H2,1H3;4,7-14,28H,1,5-6H2,2-3H3,(H,24,26)(H,25,27);4,6-12H,1-3,5H2,(H2,22,25)(H,23,26);5,7,9-11,24H,1-4,6,8H2,(H,21,23);2-7,10,23H,1,8-9,11H2,(H,20,22)/b;;24-20+;;5-3+,12-4+.

What are the key properties of 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol?

2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol has a molecular weight of 1795.29 g/mol, XLogP of 21.32, 22 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(5-amino-3a,7a-dihydro-1H-indazol-4-yl)cyclohexen-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-propylamino]ethanol;5-[C-(cyclohexen-1-yl)-N-(1H-indazol-5-yl)carbonimidoyl]-1,3-benzothiazol-2-amine;N-[4-[5-(5-ethenyl-1H-pyrazol-4-yl)-2-(4-hydroxyphenyl)-4-pyridinyl]butan-2-yl]acetamide;(3E,5E)-6-(5-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl)hexa-1,3,5-trien-3-ol;4-(6,7,8,9-tetrahydro-1H-pyrazolo[5,4-c]phenanthridin-5-yl)cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 159233947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).