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

C28H36N4O4 — CID 154623703

IUPACmethyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate
SMILESCCN(c1c(C)c(C(=O)OC)cc2c1cnn2C)C1CCC(C)(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H36N4O4/c1-6-32(25-19(2)22(26(33)35-5)16-24-23(25)17-29-31(24)4)21-12-14-28(3,15-13-21)30-27(34)36-18-20-10-8-7-9-11-20/h7-11,16-17,21H,6,12-15,18H2,1-5H3,(H,30,34)
InChIKeyXDMYUFVVLYHSAD-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.12
Rot. Bonds7

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

methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate (PubChem CID 154623703) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate
PubChem CID154623703
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Namemethyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate
SMILESCCN(c1c(C)c(C(=O)OC)cc2c1cnn2C)C1CCC(C)(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H36N4O4/c1-6-32(25-19(2)22(26(33)35-5)16-24-23(25)17-29-31(24)4)21-12-14-28(3,15-13-21)30-27(34)36-18-20-10-8-7-9-11-20/h7-11,16-17,21H,6,12-15,18H2,1-5H3,(H,30,34)
InChIKeyXDMYUFVVLYHSAD-UHFFFAOYSA-N
XLogP5.12
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate?
The IUPAC name of methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate (CID 154623703) is methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate.
What is the SMILES notation for methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate?
The canonical SMILES for methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate is CCN(c1c(C)c(C(=O)OC)cc2c1cnn2C)C1CCC(C)(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate?
The InChIKey is XDMYUFVVLYHSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-6-32(25-19(2)22(26(33)35-5)16-24-23(25)17-29-31(24)4)21-12-14-28(3,15-13-21)30-27(34)36-18-20-10-8-7-9-11-20/h7-11,16-17,21H,6,12-15,18H2,1-5H3,(H,30,34).
What are the key properties of methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate?
methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl-[4-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate is sourced from PubChem (CID 154623703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).