2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

C31H43N3O2 — CID 166492017

IUPAC2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCOc1cc(CN2CCN(C3CC4(CCNCC4)C3)[C@H](c3ccccc3C(C)C)C2)cc2c1OCC2
InChIInChI=1S/C31H43N3O2/c1-22(2)26-6-4-5-7-27(26)28-21-33(20-23-16-24-8-15-36-30(24)29(17-23)35-3)13-14-34(28)25-18-31(19-25)9-11-32-12-10-31/h4-7,16-17,22,25,28,32H,8-15,18-21H2,1-3H3/t28-/m0/s1
InChIKeyGKGZCLZCUUTGGV-NDEPHWFRSA-N
MW489.70 g/mol
LogP5.14
Rot. Bonds6

About 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 166492017) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
PubChem CID166492017
Molecular FormulaC31H43N3O2
Molecular Weight489.70 g/mol
Exact Mass489.34
IUPAC Name2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
SMILESCOc1cc(CN2CCN(C3CC4(CCNCC4)C3)[C@H](c3ccccc3C(C)C)C2)cc2c1OCC2
InChIInChI=1S/C31H43N3O2/c1-22(2)26-6-4-5-7-27(26)28-21-33(20-23-16-24-8-15-36-30(24)29(17-23)35-3)13-14-34(28)25-18-31(19-25)9-11-32-12-10-31/h4-7,16-17,22,25,28,32H,8-15,18-21H2,1-3H3/t28-/m0/s1
InChIKeyGKGZCLZCUUTGGV-NDEPHWFRSA-N
XLogP5.14
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane with MolForge

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Related Compounds

2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491947
2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491960
2-[(2R)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 158812264
2-[(2S)-4-[(1-methylpyrazol-4-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 158812263
2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166492040
2-[4-[(3-chloro-2-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491999
2-[4-butyl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166799845
2-[4-methyl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 150120480
2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 157413400
3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 175865770
2-[4-[1-(4-methoxyphenyl)ethenyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166800042
3-[4-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 175865766

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (CID 166492017) is 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is COc1cc(CN2CCN(C3CC4(CCNCC4)C3)[C@H](c3ccccc3C(C)C)C2)cc2c1OCC2.
What is the InChIKey of 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
The InChIKey is GKGZCLZCUUTGGV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-22(2)26-6-4-5-7-27(26)28-21-33(20-23-16-24-8-15-36-30(24)29(17-23)35-3)13-14-34(28)25-18-31(19-25)9-11-32-12-10-31/h4-7,16-17,22,25,28,32H,8-15,18-21H2,1-3H3/t28-/m0/s1.
What are the key properties of 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?
2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 489.70 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 166492017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).