tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C28H44N4O3 — CID 11612777

IUPACtert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2C2CCCCC2)C1
InChIInChI=1S/C28H44N4O3/c1-26(2,3)35-25(34)31-15-13-21-20(17-31)22(30-32(21)19-10-8-7-9-11-19)23(33)29-24-27(4,5)18-12-14-28(24,6)16-18/h18-19,24H,7-17H2,1-6H3,(H,29,33)
InChIKeyHEOZWWFCDBQAER-UHFFFAOYSA-N
MW484.69 g/mol
LogP5.63
Rot. Bonds3

About tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 11612777) has the molecular formula C28H44N4O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID11612777
Molecular FormulaC28H44N4O3
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC Nametert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2C2CCCCC2)C1
InChIInChI=1S/C28H44N4O3/c1-26(2,3)35-25(34)31-15-13-21-20(17-31)22(30-32(21)19-10-8-7-9-11-19)23(33)29-24-27(4,5)18-12-14-28(24,6)16-18/h18-19,24H,7-17H2,1-6H3,(H,29,33)
InChIKeyHEOZWWFCDBQAER-UHFFFAOYSA-N
XLogP5.63
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 11612777) is tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2C2CCCCC2)C1.
What is the InChIKey of tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is HEOZWWFCDBQAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O3/c1-26(2,3)35-25(34)31-15-13-21-20(17-31)22(30-32(21)19-10-8-7-9-11-19)23(33)29-24-27(4,5)18-12-14-28(24,6)16-18/h18-19,24H,7-17H2,1-6H3,(H,29,33).
What are the key properties of tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 484.69 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclohexyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 11612777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).