2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C96H137N13O7 — CID 157281175

IUPAC2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCC(N(C)CCN(C)C)CC1.CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCN(C2CCOCC2)CC1.CCc1c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c(cnn2C)c1N(CC)C1CCC(N(C)C)CC1
InChIInChI=1S/C33H49N5O2.C32H44N4O3.C31H44N4O2/c1-9-38(26-12-10-25(11-13-26)36(7)17-16-35(5)6)33-24(4)28(20-30-29(33)21-34-37(30)8)31(39)15-14-27-23(3)18-22(2)19-32(27)40;1-6-36(25-9-13-35(14-10-25)24-11-15-39-16-12-24)32-23(4)27(19-29-28(32)20-33-34(29)5)30(37)8-7-26-22(3)17-21(2)18-31(26)38;1-8-24-26(29(36)15-14-25-21(4)16-20(3)17-30(25)37)18-28-27(19-32-34(28)7)31(24)35(9-2)23-12-10-22(11-13-23)33(5)6/h18,20-21,25-26H,9-17,19H2,1-8H3;17,19-20,24-25H,6-16,18H2,1-5H3;16,18-19,22-23H,8-15,17H2,1-7H3
InChIKeyAZRJJNPKAACERY-UHFFFAOYSA-N
MW1585.24 g/mol
LogP17.29
Rot. Bonds28

About 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 157281175) has the molecular formula C96H137N13O7 and a molecular weight of 1585.24 g/mol. Its IUPAC name is 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID157281175
Molecular FormulaC96H137N13O7
Molecular Weight1585.24 g/mol
Exact Mass1584.08
IUPAC Name2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCC(N(C)CCN(C)C)CC1.CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCN(C2CCOCC2)CC1.CCc1c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c(cnn2C)c1N(CC)C1CCC(N(C)C)CC1
InChIInChI=1S/C33H49N5O2.C32H44N4O3.C31H44N4O2/c1-9-38(26-12-10-25(11-13-26)36(7)17-16-35(5)6)33-24(4)28(20-30-29(33)21-34-37(30)8)31(39)15-14-27-23(3)18-22(2)19-32(27)40;1-6-36(25-9-13-35(14-10-25)24-11-15-39-16-12-24)32-23(4)27(19-29-28(32)20-33-34(29)5)30(37)8-7-26-22(3)17-21(2)18-31(26)38;1-8-24-26(29(36)15-14-25-21(4)16-20(3)17-30(25)37)18-28-27(19-32-34(28)7)31(24)35(9-2)23-12-10-22(11-13-23)33(5)6/h18,20-21,25-26H,9-17,19H2,1-8H3;17,19-20,24-25H,6-16,18H2,1-5H3;16,18-19,22-23H,8-15,17H2,1-7H3
InChIKeyAZRJJNPKAACERY-UHFFFAOYSA-N
XLogP17.29
TPSA187.79 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.24
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 157281175) is 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCC(N(C)CCN(C)C)CC1.CCN(c1c(C)c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c1cnn2C)C1CCN(C2CCOCC2)CC1.CCc1c(C(=O)CCC2=C(C)C=C(C)CC2=O)cc2c(cnn2C)c1N(CC)C1CCC(N(C)C)CC1.
What is the InChIKey of 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is AZRJJNPKAACERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N5O2.C32H44N4O3.C31H44N4O2/c1-9-38(26-12-10-25(11-13-26)36(7)17-16-35(5)6)33-24(4)28(20-30-29(33)21-34-37(30)8)31(39)15-14-27-23(3)18-22(2)19-32(27)40;1-6-36(25-9-13-35(14-10-25)24-11-15-39-16-12-24)32-23(4)27(19-29-28(32)20-33-34(29)5)30(37)8-7-26-22(3)17-21(2)18-31(26)38;1-8-24-26(29(36)15-14-25-21(4)16-20(3)17-30(25)37)18-28-27(19-32-34(28)7)31(24)35(9-2)23-12-10-22(11-13-23)33(5)6/h18,20-21,25-26H,9-17,19H2,1-8H3;17,19-20,24-25H,6-16,18H2,1-5H3;16,18-19,22-23H,8-15,17H2,1-7H3.
What are the key properties of 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 1585.24 g/mol, XLogP of 17.29, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-ethyl-1-methylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;2-[3-[4-[ethyl-[1-(oxan-4-yl)piperidin-4-yl]amino]-1,5-dimethylindazol-6-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 157281175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).