N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide

C27H41N3O — CID 16660513

IUPACN-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(C2CCCC2)c2c1CCCCCC2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H41N3O/c1-18(27-15-19-12-20(16-27)14-21(13-19)17-27)28-26(31)25-23-10-4-2-3-5-11-24(23)30(29-25)22-8-6-7-9-22/h18-22H,2-17H2,1H3,(H,28,31)
InChIKeyNYAGJMVAYPPWBV-UHFFFAOYSA-N
MW423.65 g/mol
LogP5.99
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide

N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide (PubChem CID 16660513) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide
PubChem CID16660513
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC NameN-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(C2CCCC2)c2c1CCCCCC2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H41N3O/c1-18(27-15-19-12-20(16-27)14-21(13-19)17-27)28-26(31)25-23-10-4-2-3-5-11-24(23)30(29-25)22-8-6-7-9-22/h18-22H,2-17H2,1H3,(H,28,31)
InChIKeyNYAGJMVAYPPWBV-UHFFFAOYSA-N
XLogP5.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide (CID 16660513) is N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide is CC(NC(=O)c1nn(C2CCCC2)c2c1CCCCCC2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide?
The InChIKey is NYAGJMVAYPPWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O/c1-18(27-15-19-12-20(16-27)14-21(13-19)17-27)28-26(31)25-23-10-4-2-3-5-11-24(23)30(29-25)22-8-6-7-9-22/h18-22H,2-17H2,1H3,(H,28,31).
What are the key properties of N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide?
N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide has a molecular weight of 423.65 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-1-cyclopentyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 16660513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).