methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate

C22H27ClN2O4 — CID 139402739

IUPACmethyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)C[C@@H](c2c(C)c(Cl)cc3c2cnn3C2CCCCO2)[C@H](C)C1
InChIInChI=1S/C22H27ClN2O4/c1-12-8-15(22(27)28-3)19(26)9-14(12)21-13(2)17(23)10-18-16(21)11-24-25(18)20-6-4-5-7-29-20/h10-12,14,20,26H,4-9H2,1-3H3/t12-,14-,20?/m1/s1
InChIKeyRSVVJGPSGRMAKV-ODMUOTMDSA-N
MW418.92 g/mol
LogP5.20
Rot. Bonds3

About methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate

methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate (PubChem CID 139402739) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate
PubChem CID139402739
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Namemethyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)C[C@@H](c2c(C)c(Cl)cc3c2cnn3C2CCCCO2)[C@H](C)C1
InChIInChI=1S/C22H27ClN2O4/c1-12-8-15(22(27)28-3)19(26)9-14(12)21-13(2)17(23)10-18-16(21)11-24-25(18)20-6-4-5-7-29-20/h10-12,14,20,26H,4-9H2,1-3H3/t12-,14-,20?/m1/s1
InChIKeyRSVVJGPSGRMAKV-ODMUOTMDSA-N
XLogP5.20
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate with MolForge

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Related Compounds

CID 178018564
CID 178018564
4-[(6R,7R)-7-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 139396748
methyl (2E,4E)-5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]penta-2,4-dienoate
CID 171613507
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
1-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclobutan-1-ol
CID 171567865
7-[5-chloro-1-(oxan-2-yl)indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 153422151
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butanamide
CID 171613144
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
methyl 2-amino-5-chloro-3-[1-(oxan-2-yl)indazol-4-yl]oxybenzoate
CID 139345951
[5-cyclopropyl-6-(methoxymethyl)-1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 171567858
6-chloro-1-(oxan-2-yl)pyrazolo[4,5-b]pyridine
CID 121228968
5-methyl-1-(oxan-2-yl)indazol-6-ol
CID 137284218

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate?
The IUPAC name of methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate (CID 139402739) is methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate is COC(=O)C1=C(O)C[C@@H](c2c(C)c(Cl)cc3c2cnn3C2CCCCO2)[C@H](C)C1.
What is the InChIKey of methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate?
The InChIKey is RSVVJGPSGRMAKV-ODMUOTMDSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-12-8-15(22(27)28-3)19(26)9-14(12)21-13(2)17(23)10-18-16(21)11-24-25(18)20-6-4-5-7-29-20/h10-12,14,20,26H,4-9H2,1-3H3/t12-,14-,20?/m1/s1.
What are the key properties of methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate?
methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate has a molecular weight of 418.92 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 139402739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).