ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C26H39N3O3 — CID 16660511

IUPACethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2nn(C3CCCCC3)c3c2CCCCCC3)CC2CCC1C2
InChIInChI=1S/C26H39N3O3/c1-2-32-25(31)26(17-18-14-15-19(26)16-18)27-24(30)23-21-12-8-3-4-9-13-22(21)29(28-23)20-10-6-5-7-11-20/h18-20H,2-17H2,1H3,(H,27,30)
InChIKeyVPYISQPGRNSXRT-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.90
Rot. Bonds5

About ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 16660511) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID16660511
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Nameethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2nn(C3CCCCC3)c3c2CCCCCC3)CC2CCC1C2
InChIInChI=1S/C26H39N3O3/c1-2-32-25(31)26(17-18-14-15-19(26)16-18)27-24(30)23-21-12-8-3-4-9-13-22(21)29(28-23)20-10-6-5-7-11-20/h18-20H,2-17H2,1H3,(H,27,30)
InChIKeyVPYISQPGRNSXRT-UHFFFAOYSA-N
XLogP4.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 16660511) is ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1(NC(=O)c2nn(C3CCCCC3)c3c2CCCCCC3)CC2CCC1C2.
What is the InChIKey of ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VPYISQPGRNSXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-2-32-25(31)26(17-18-14-15-19(26)16-18)27-24(30)23-21-12-8-3-4-9-13-22(21)29(28-23)20-10-6-5-7-11-20/h18-20H,2-17H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 441.62 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-cyclohexyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 16660511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).