[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone

C17H27N3O3 — CID 124818113

IUPAC[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)c3cccn3C)C2)O1
InChIInChI=1S/C17H27N3O3/c1-18(2)11-14-6-7-17(23-14)12-20(9-10-22-13-17)16(21)15-5-4-8-19(15)3/h4-5,8,14H,6-7,9-13H2,1-3H3/t14-,17-/m1/s1
InChIKeyPXYUDLQUTHLORH-RHSMWYFYSA-N
MW321.42 g/mol
LogP0.98
Rot. Bonds3

About [(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone

[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 124818113) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID124818113
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)c3cccn3C)C2)O1
InChIInChI=1S/C17H27N3O3/c1-18(2)11-14-6-7-17(23-14)12-20(9-10-22-13-17)16(21)15-5-4-8-19(15)3/h4-5,8,14H,6-7,9-13H2,1-3H3/t14-,17-/m1/s1
InChIKeyPXYUDLQUTHLORH-RHSMWYFYSA-N
XLogP0.98
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridazin-4-ylmethanone
CID 97451964
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131669528
[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 97385823
[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(2-methoxy-3-pyridinyl)methanone
CID 131672086
1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone
CID 97385846
[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
CID 124816715
[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
CID 131642167
1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
CID 97385828
2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683477
2-[[furan-2-ylmethyl(methyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131663642
1-[2-[[furan-2-ylmethyl(methyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
CID 131642573
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methylpyrrol-2-yl)methanone
CID 120815383

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone (CID 124818113) is [(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone is CN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)c3cccn3C)C2)O1.
What is the InChIKey of [(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is PXYUDLQUTHLORH-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-18(2)11-14-6-7-17(23-14)12-20(9-10-22-13-17)16(21)15-5-4-8-19(15)3/h4-5,8,14H,6-7,9-13H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of [(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone?
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 321.42 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 124818113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).