4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid

C27H34N4O4 — CID 154623685

IUPAC4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid
SMILESCCN(c1c(C)c(C(=O)O)cc2c1cnn2C)C1CCC(C)(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H34N4O4/c1-5-31(24-18(2)21(25(32)33)15-23-22(24)16-28-30(23)4)20-11-13-27(3,14-12-20)29-26(34)35-17-19-9-7-6-8-10-19/h6-10,15-16,20H,5,11-14,17H2,1-4H3,(H,29,34)(H,32,33)
InChIKeyCSTUXFLVQDRFOG-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.03
Rot. Bonds7

About 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid

4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid (PubChem CID 154623685) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid
PubChem CID154623685
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid
SMILESCCN(c1c(C)c(C(=O)O)cc2c1cnn2C)C1CCC(C)(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H34N4O4/c1-5-31(24-18(2)21(25(32)33)15-23-22(24)16-28-30(23)4)20-11-13-27(3,14-12-20)29-26(34)35-17-19-9-7-6-8-10-19/h6-10,15-16,20H,5,11-14,17H2,1-4H3,(H,29,34)(H,32,33)
InChIKeyCSTUXFLVQDRFOG-UHFFFAOYSA-N
XLogP5.03
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid with MolForge

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Related Compounds

Methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate
CID 24793406
US20230271931, Example 165
CID 150369865
1-cyclopentyl-6-[4-[3-(dimethylamino)propoxymethyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
CID 77464447
Methyl 5-ethyl-4-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-1-methylindazole-6-carboxylate
CID 137484866
1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[3-(hydroxymethyl)phenyl]indazole-4-carboxamide
CID 138404049
6-[3-(2-aminoethoxymethyl)phenyl]-1-cyclopentyl-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]indazole-4-carboxamide
CID 138404060
2-[2-[[4-[3-(Aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid
CID 139560599
Ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetate
CID 139561141
2-[2-[[4-[3-(Aminomethyl)phenyl]-1-(cyclopropylmethyl)indazole-6-carbonyl]amino]phenyl]acetic acid
CID 139561812
Methyl 4-[1,4-dioxaspiro[4.5]decan-8-yl(ethyl)amino]-1,5-dimethylindazole-6-carboxylate
CID 154623696
Methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate
CID 154623703
Methyl 4-[ethyl-(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-1,5-dimethylindazole-6-carboxylate
CID 154623710

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid?
The IUPAC name of 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid (CID 154623685) is 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid.
What is the SMILES notation for 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid?
The canonical SMILES for 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid is CCN(c1c(C)c(C(=O)O)cc2c1cnn2C)C1CCC(C)(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid?
The InChIKey is CSTUXFLVQDRFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-5-31(24-18(2)21(25(32)33)15-23-22(24)16-28-30(23)4)20-11-13-27(3,14-12-20)29-26(34)35-17-19-9-7-6-8-10-19/h6-10,15-16,20H,5,11-14,17H2,1-4H3,(H,29,34)(H,32,33).
What are the key properties of 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid?
4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylic acid is sourced from PubChem (CID 154623685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).