N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide

C18H28N4O — CID 139598776

IUPACN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCN(Cc1n[nH]c2c1CCCCC2)C(=O)C1CC2CCN1CC2
InChIInChI=1S/C18H28N4O/c1-21(18(23)17-11-13-7-9-22(17)10-8-13)12-16-14-5-3-2-4-6-15(14)19-20-16/h13,17H,2-12H2,1H3,(H,19,20)
InChIKeyCOODKQFNTYRFRB-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.12
Rot. Bonds3

About N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide

N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 139598776) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide
PubChem CID139598776
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCN(Cc1n[nH]c2c1CCCCC2)C(=O)C1CC2CCN1CC2
InChIInChI=1S/C18H28N4O/c1-21(18(23)17-11-13-7-9-22(17)10-8-13)12-16-14-5-3-2-4-6-15(14)19-20-16/h13,17H,2-12H2,1H3,(H,19,20)
InChIKeyCOODKQFNTYRFRB-UHFFFAOYSA-N
XLogP2.12
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide (CID 139598776) is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide is CN(Cc1n[nH]c2c1CCCCC2)C(=O)C1CC2CCN1CC2.
What is the InChIKey of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is COODKQFNTYRFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-21(18(23)17-11-13-7-9-22(17)10-8-13)12-16-14-5-3-2-4-6-15(14)19-20-16/h13,17H,2-12H2,1H3,(H,19,20).
What are the key properties of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide?
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 139598776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).