ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate

C27H37N3O3 — CID 143116465

IUPACethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)C1CCc2c(c(C(=O)NC[C@H](C)C3CCCCC3)nn2Cc2ccccc2)C1
InChIInChI=1S/C27H37N3O3/c1-3-33-27(32)22-14-15-24-23(16-22)25(29-30(24)18-20-10-6-4-7-11-20)26(31)28-17-19(2)21-12-8-5-9-13-21/h4,6-7,10-11,19,21-22H,3,5,8-9,12-18H2,1-2H3,(H,28,31)/t19-,22?/m0/s1
InChIKeyNCYDCPOUDKFLHG-YDNXMHBPSA-N
MW451.61 g/mol
LogP4.55
Rot. Bonds8

About ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate

ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate (PubChem CID 143116465) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
PubChem CID143116465
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Nameethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)C1CCc2c(c(C(=O)NC[C@H](C)C3CCCCC3)nn2Cc2ccccc2)C1
InChIInChI=1S/C27H37N3O3/c1-3-33-27(32)22-14-15-24-23(16-22)25(29-30(24)18-20-10-6-4-7-11-20)26(31)28-17-19(2)21-12-8-5-9-13-21/h4,6-7,10-11,19,21-22H,3,5,8-9,12-18H2,1-2H3,(H,28,31)/t19-,22?/m0/s1
InChIKeyNCYDCPOUDKFLHG-YDNXMHBPSA-N
XLogP4.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate (CID 143116465) is ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate is CCOC(=O)C1CCc2c(c(C(=O)NC[C@H](C)C3CCCCC3)nn2Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
The InChIKey is NCYDCPOUDKFLHG-YDNXMHBPSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-3-33-27(32)22-14-15-24-23(16-22)25(29-30(24)18-20-10-6-4-7-11-20)26(31)28-17-19(2)21-12-8-5-9-13-21/h4,6-7,10-11,19,21-22H,3,5,8-9,12-18H2,1-2H3,(H,28,31)/t19-,22?/m0/s1.
What are the key properties of ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 143116465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).