1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide

C26H41N3O — CID 16660510

IUPAC1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1nn(C2CCCCC2)c2c1CCCCCC2
InChIInChI=1S/C26H41N3O/c1-25(2)18-15-16-26(3,17-18)24(25)27-23(30)22-20-13-9-4-5-10-14-21(20)29(28-22)19-11-7-6-8-12-19/h18-19,24H,4-17H2,1-3H3,(H,27,30)
InChIKeyJXJUOZBHERCWDJ-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.99
Rot. Bonds3

About 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide

1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide (PubChem CID 16660510) has the molecular formula C26H41N3O and a molecular weight of 411.63 g/mol. Its IUPAC name is 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide
PubChem CID16660510
Molecular FormulaC26H41N3O
Molecular Weight411.63 g/mol
Exact Mass411.32
IUPAC Name1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1nn(C2CCCCC2)c2c1CCCCCC2
InChIInChI=1S/C26H41N3O/c1-25(2)18-15-16-26(3,17-18)24(25)27-23(30)22-20-13-9-4-5-10-14-21(20)29(28-22)19-11-7-6-8-12-19/h18-19,24H,4-17H2,1-3H3,(H,27,30)
InChIKeyJXJUOZBHERCWDJ-UHFFFAOYSA-N
XLogP5.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide (CID 16660510) is 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide is CC12CCC(C1)C(C)(C)C2NC(=O)c1nn(C2CCCCC2)c2c1CCCCCC2.
What is the InChIKey of 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide?
The InChIKey is JXJUOZBHERCWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O/c1-25(2)18-15-16-26(3,17-18)24(25)27-23(30)22-20-13-9-4-5-10-14-21(20)29(28-22)19-11-7-6-8-12-19/h18-19,24H,4-17H2,1-3H3,(H,27,30).
What are the key properties of 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide?
1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide has a molecular weight of 411.63 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 16660510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).