N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C23H28N4O — CID 162804838

IUPACN-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCn1nc(-c2ccccc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccco1
InChIInChI=1S/C23H28N4O/c1-26-23(13-22(25-26)17-6-3-2-4-7-17)21-16-27-10-9-18(21)12-19(27)14-24-15-20-8-5-11-28-20/h2-8,11,13,18-19,21,24H,9-10,12,14-16H2,1H3/t18-,19+,21+/m0/s1
InChIKeyJYDIBHLKXXRSCX-QKNQBKEWSA-N
MW376.50 g/mol
LogP3.65
Rot. Bonds6

About N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 162804838) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID162804838
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC NameN-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCn1nc(-c2ccccc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccco1
InChIInChI=1S/C23H28N4O/c1-26-23(13-22(25-26)17-6-3-2-4-7-17)21-16-27-10-9-18(21)12-19(27)14-24-15-20-8-5-11-28-20/h2-8,11,13,18-19,21,24H,9-10,12,14-16H2,1H3/t18-,19+,21+/m0/s1
InChIKeyJYDIBHLKXXRSCX-QKNQBKEWSA-N
XLogP3.65
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 162804838) is N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is Cn1nc(-c2ccccc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is JYDIBHLKXXRSCX-QKNQBKEWSA-N. The full InChI is InChI=1S/C23H28N4O/c1-26-23(13-22(25-26)17-6-3-2-4-7-17)21-16-27-10-9-18(21)12-19(27)14-24-15-20-8-5-11-28-20/h2-8,11,13,18-19,21,24H,9-10,12,14-16H2,1H3/t18-,19+,21+/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 376.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 162804838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).