2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid

C19H25N3O4 — CID 169132428

IUPAC2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid
SMILESCOc1cc2nn([C@@H]3CCC(N(C)C(C)=O)C[C@H]3C)cc2cc1C(=O)O
InChIInChI=1S/C19H25N3O4/c1-11-7-14(21(3)12(2)23)5-6-17(11)22-10-13-8-15(19(24)25)18(26-4)9-16(13)20-22/h8-11,14,17H,5-7H2,1-4H3,(H,24,25)/t11-,14?,17-/m1/s1
InChIKeyDSTFGMWRGNBGNY-KGGIFKAVSA-N
MW359.43 g/mol
LogP2.95
Rot. Bonds4

About 2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid

2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid (PubChem CID 169132428) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid
PubChem CID169132428
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid
SMILESCOc1cc2nn([C@@H]3CCC(N(C)C(C)=O)C[C@H]3C)cc2cc1C(=O)O
InChIInChI=1S/C19H25N3O4/c1-11-7-14(21(3)12(2)23)5-6-17(11)22-10-13-8-15(19(24)25)18(26-4)9-16(13)20-22/h8-11,14,17H,5-7H2,1-4H3,(H,24,25)/t11-,14?,17-/m1/s1
InChIKeyDSTFGMWRGNBGNY-KGGIFKAVSA-N
XLogP2.95
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid
CID 163396282
2-[(1S,2S,4S)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 171034192
methyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate
CID 169132481
tert-butyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate;methyl 6-methoxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]indazole-5-carboxylate
CID 175927197
4-(5-bromo-6-methoxyindazol-2-yl)-1,3-dimethylcyclohexan-1-ol
CID 167108653
2-[(1S,2S,4R)-4-hydroxy-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 163396460
N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-2-[(1R,2R)-2-methyl-4-(methylamino)cyclohexyl]indazole-5-carboxamide
CID 163396451
6-methoxy-2-[(1S,2S)-2-methyl-4-(methylamino)cyclohexyl]-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 163396571
methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate
CID 163396417
6-methoxy-2-(oxolan-3-ylmethyl)indazole-5-carboxylic acid
CID 163284367
(3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 170557167
(3S,4R)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 170557182

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid?
The IUPAC name of 2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid (CID 169132428) is 2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid?
The canonical SMILES for 2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid is COc1cc2nn([C@@H]3CCC(N(C)C(C)=O)C[C@H]3C)cc2cc1C(=O)O.
What is the InChIKey of 2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid?
The InChIKey is DSTFGMWRGNBGNY-KGGIFKAVSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-11-7-14(21(3)12(2)23)5-6-17(11)22-10-13-8-15(19(24)25)18(26-4)9-16(13)20-22/h8-11,14,17H,5-7H2,1-4H3,(H,24,25)/t11-,14?,17-/m1/s1.
What are the key properties of 2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid?
2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxyindazole-5-carboxylic acid is sourced from PubChem (CID 169132428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).