(3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine

C21H28N4O2 — CID 98813764

IUPAC(3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCOc1ccc(CN2CCC[C@]3(C[C@@H](N(C)c4ncccn4)CO3)C2)cc1
InChIInChI=1S/C21H28N4O2/c1-24(20-22-10-4-11-23-20)18-13-21(27-15-18)9-3-12-25(16-21)14-17-5-7-19(26-2)8-6-17/h4-8,10-11,18H,3,9,12-16H2,1-2H3/t18-,21+/m1/s1
InChIKeyIJBRCUQLENSGBP-NQIIRXRSSA-N
MW368.48 g/mol
LogP2.75
Rot. Bonds5

About (3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine

(3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 98813764) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID98813764
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCOc1ccc(CN2CCC[C@]3(C[C@@H](N(C)c4ncccn4)CO3)C2)cc1
InChIInChI=1S/C21H28N4O2/c1-24(20-22-10-4-11-23-20)18-13-21(27-15-18)9-3-12-25(16-21)14-17-5-7-19(26-2)8-6-17/h4-8,10-11,18H,3,9,12-16H2,1-2H3/t18-,21+/m1/s1
InChIKeyIJBRCUQLENSGBP-NQIIRXRSSA-N
XLogP2.75
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371888
(3R,5R)-9-(furan-3-ylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371884
(3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371886
7-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131646650
N-methyl-9-[(5-methylfuran-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660258
N-methyl-9-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131657230
8-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131639696
(3S,5S)-N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521817
N-methyl-7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131662354
(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835431
8-[(4-methoxyphenyl)methyl]-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 131652795
3-benzyl-9-[(4-methoxyphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134794834

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 98813764) is (3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is COc1ccc(CN2CCC[C@]3(C[C@@H](N(C)c4ncccn4)CO3)C2)cc1.
What is the InChIKey of (3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is IJBRCUQLENSGBP-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24(20-22-10-4-11-23-20)18-13-21(27-15-18)9-3-12-25(16-21)14-17-5-7-19(26-2)8-6-17/h4-8,10-11,18H,3,9,12-16H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of (3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 368.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 98813764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).