5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium

C55H85N10O7+ — CID 159158681

IUPAC5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium
SMILESCCc1c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)cc2c(cnn2C)c1N(CC)C1CCC([N+](C)(C)CCOC)CC1.CCc1c(C(=O)O)cc2c(cnn2C)c1N(CC)C1CCC(N(C)CCOC)CC1
InChIInChI=1S/C32H48N6O4.C23H36N4O3/c1-9-24-25(31(39)33-19-27-29(42-8)17-21(3)35-32(27)40)18-28-26(20-34-36(28)4)30(24)37(10-2)22-11-13-23(14-12-22)38(5,6)15-16-41-7;1-6-18-19(23(28)29)14-21-20(15-24-26(21)4)22(18)27(7-2)17-10-8-16(9-11-17)25(3)12-13-30-5/h17-18,20,22-23H,9-16,19H2,1-8H3,(H-,33,35,39,40);14-17H,6-13H2,1-5H3,(H,28,29)/p+1
InChIKeyNEQTXERCCCALCI-UHFFFAOYSA-O
MW998.35 g/mol
LogP7.48
Rot. Bonds21

About 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium

5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium (PubChem CID 159158681) has the molecular formula C55H85N10O7+ and a molecular weight of 998.35 g/mol. Its IUPAC name is 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium.

Molecular Properties

Compound Name5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium
PubChem CID159158681
Molecular FormulaC55H85N10O7+
Molecular Weight998.35 g/mol
Exact Mass997.66
IUPAC Name5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium
SMILESCCc1c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)cc2c(cnn2C)c1N(CC)C1CCC([N+](C)(C)CCOC)CC1.CCc1c(C(=O)O)cc2c(cnn2C)c1N(CC)C1CCC(N(C)CCOC)CC1
InChIInChI=1S/C32H48N6O4.C23H36N4O3/c1-9-24-25(31(39)33-19-27-29(42-8)17-21(3)35-32(27)40)18-28-26(20-34-36(28)4)30(24)37(10-2)22-11-13-23(14-12-22)38(5,6)15-16-41-7;1-6-18-19(23(28)29)14-21-20(15-24-26(21)4)22(18)27(7-2)17-10-8-16(9-11-17)25(3)12-13-30-5/h17-18,20,22-23H,9-16,19H2,1-8H3,(H-,33,35,39,40);14-17H,6-13H2,1-5H3,(H,28,29)/p+1
InChIKeyNEQTXERCCCALCI-UHFFFAOYSA-O
XLogP7.48
TPSA172.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.35
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium?
The IUPAC name of 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium (CID 159158681) is 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium.
What is the SMILES notation for 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium?
The canonical SMILES for 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium is CCc1c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)cc2c(cnn2C)c1N(CC)C1CCC([N+](C)(C)CCOC)CC1.CCc1c(C(=O)O)cc2c(cnn2C)c1N(CC)C1CCC(N(C)CCOC)CC1.
What is the InChIKey of 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium?
The InChIKey is NEQTXERCCCALCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H48N6O4.C23H36N4O3/c1-9-24-25(31(39)33-19-27-29(42-8)17-21(3)35-32(27)40)18-28-26(20-34-36(28)4)30(24)37(10-2)22-11-13-23(14-12-22)38(5,6)15-16-41-7;1-6-18-19(23(28)29)14-21-20(15-24-26(21)4)22(18)27(7-2)17-10-8-16(9-11-17)25(3)12-13-30-5/h17-18,20,22-23H,9-16,19H2,1-8H3,(H-,33,35,39,40);14-17H,6-13H2,1-5H3,(H,28,29)/p+1.
What are the key properties of 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium?
5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium has a molecular weight of 998.35 g/mol, XLogP of 7.48, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-1-methylindazole-6-carboxylic acid;[4-[ethyl-[5-ethyl-6-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-methylindazol-4-yl]amino]cyclohexyl]-(2-methoxyethyl)-dimethylazanium is sourced from PubChem (CID 159158681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).