(4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane

C21H30N2O — CID 135094596

IUPAC(4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
SMILESCO[C@@H]1CCC[C@]12CCCN(Cc1[nH]c3c(C)cccc3c1C)C2
InChIInChI=1S/C21H30N2O/c1-15-7-4-8-17-16(2)18(22-20(15)17)13-23-12-6-11-21(14-23)10-5-9-19(21)24-3/h4,7-8,19,22H,5-6,9-14H2,1-3H3/t19-,21-/m1/s1
InChIKeyFHYGSVQYAJULFM-TZIWHRDSSA-N
MW326.48 g/mol
LogP4.57
Rot. Bonds3

About (4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane

(4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane (PubChem CID 135094596) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
PubChem CID135094596
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
SMILESCO[C@@H]1CCC[C@]12CCCN(Cc1[nH]c3c(C)cccc3c1C)C2
InChIInChI=1S/C21H30N2O/c1-15-7-4-8-17-16(2)18(22-20(15)17)13-23-12-6-11-21(14-23)10-5-9-19(21)24-3/h4,7-8,19,22H,5-6,9-14H2,1-3H3/t19-,21-/m1/s1
InChIKeyFHYGSVQYAJULFM-TZIWHRDSSA-N
XLogP4.57
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-7-[(3,4-dimethylphenyl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135089438
(4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135109208
(4R,5R)-7-[(5-ethylthiophen-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135105548
(4R,5R)-4-methoxy-7-[[4-(3-methylphenyl)phenyl]methyl]-7-azaspiro[4.5]decane
CID 166619064
3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]-1-methylpyridin-2-one
CID 165421706
(4R,5R)-7-[(2-chloro-4-methylphenyl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135105810
8-[[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]quinoline
CID 165423233
(4R,5S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 165427310
(4R,5R)-7-[(2-chloro-5-fluorophenyl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 135091609
(4R,5R)-4-methoxy-7-[(4-pyridin-2-ylphenyl)methyl]-7-azaspiro[4.5]decane
CID 165427222
2-[4-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]phenoxy]ethanol
CID 135104434
formic acid;(4R,5R)-4-methoxy-7-[(2-methoxy-4-methylphenyl)methyl]-7-azaspiro[4.5]decane
CID 154918113

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane?
The IUPAC name of (4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane (CID 135094596) is (4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane.
What is the SMILES notation for (4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane?
The canonical SMILES for (4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane is CO[C@@H]1CCC[C@]12CCCN(Cc1[nH]c3c(C)cccc3c1C)C2.
What is the InChIKey of (4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane?
The InChIKey is FHYGSVQYAJULFM-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H30N2O/c1-15-7-4-8-17-16(2)18(22-20(15)17)13-23-12-6-11-21(14-23)10-5-9-19(21)24-3/h4,7-8,19,22H,5-6,9-14H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of (4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane?
(4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane has a molecular weight of 326.48 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane is sourced from PubChem (CID 135094596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).