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

C28H38N4O2 — CID 163130371

IUPAC1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine
SMILESCn1nc(C2CCCCC2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1
InChIInChI=1S/C28H38N4O2/c1-30-28(16-27(29-30)21-7-3-2-4-8-21)26-20-32-12-11-22(26)15-23(32)17-31(18-24-9-5-13-33-24)19-25-10-6-14-34-25/h5-6,9-10,13-14,16,21-23,26H,2-4,7-8,11-12,15,17-20H2,1H3/t22-,23+,26+/m0/s1
InChIKeyFXJMKMSMLGIBDX-PPJWLVRDSA-N
MW462.64 g/mol
LogP5.53
Rot. Bonds8

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

1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine (PubChem CID 163130371) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine
PubChem CID163130371
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine
SMILESCn1nc(C2CCCCC2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1
InChIInChI=1S/C28H38N4O2/c1-30-28(16-27(29-30)21-7-3-2-4-8-21)26-20-32-12-11-22(26)15-23(32)17-31(18-24-9-5-13-33-24)19-25-10-6-14-34-25/h5-6,9-10,13-14,16,21-23,26H,2-4,7-8,11-12,15,17-20H2,1H3/t22-,23+,26+/m0/s1
InChIKeyFXJMKMSMLGIBDX-PPJWLVRDSA-N
XLogP5.53
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine?
The IUPAC name of 1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine (CID 163130371) is 1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine?
The canonical SMILES for 1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine is Cn1nc(C2CCCCC2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1.
What is the InChIKey of 1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine?
The InChIKey is FXJMKMSMLGIBDX-PPJWLVRDSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-30-28(16-27(29-30)21-7-3-2-4-8-21)26-20-32-12-11-22(26)15-23(32)17-31(18-24-9-5-13-33-24)19-25-10-6-14-34-25/h5-6,9-10,13-14,16,21-23,26H,2-4,7-8,11-12,15,17-20H2,1H3/t22-,23+,26+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine?
1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine has a molecular weight of 462.64 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine is sourced from PubChem (CID 163130371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).