2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane

C22H35N3 — CID 164751484

IUPAC2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane
SMILESC[C@@H]1CC[C@@H](c2ccc(N3CCC4(CCCN(C)C4)CC3)cc2)NC1
InChIInChI=1S/C22H35N3/c1-18-4-9-21(23-16-18)19-5-7-20(8-6-19)25-14-11-22(12-15-25)10-3-13-24(2)17-22/h5-8,18,21,23H,3-4,9-17H2,1-2H3/t18-,21+/m1/s1
InChIKeyRTUJOHCBQFSPBR-NQIIRXRSSA-N
MW341.54 g/mol
LogP4.06
Rot. Bonds2

About 2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane

2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane (PubChem CID 164751484) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane
PubChem CID164751484
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane
SMILESC[C@@H]1CC[C@@H](c2ccc(N3CCC4(CCCN(C)C4)CC3)cc2)NC1
InChIInChI=1S/C22H35N3/c1-18-4-9-21(23-16-18)19-5-7-20(8-6-19)25-14-11-22(12-15-25)10-3-13-24(2)17-22/h5-8,18,21,23H,3-4,9-17H2,1-2H3/t18-,21+/m1/s1
InChIKeyRTUJOHCBQFSPBR-NQIIRXRSSA-N
XLogP4.06
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane (CID 164751484) is 2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane is C[C@@H]1CC[C@@H](c2ccc(N3CCC4(CCCN(C)C4)CC3)cc2)NC1.
What is the InChIKey of 2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane?
The InChIKey is RTUJOHCBQFSPBR-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H35N3/c1-18-4-9-21(23-16-18)19-5-7-20(8-6-19)25-14-11-22(12-15-25)10-3-13-24(2)17-22/h5-8,18,21,23H,3-4,9-17H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of 2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane?
2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane has a molecular weight of 341.54 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[4-[(2S,5R)-5-methylpiperidin-2-yl]phenyl]-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 164751484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).