[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone

C21H31N3O3 — CID 125162928

IUPAC[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2C[C@@H](C)O[C@@H](C)C2)[nH]1
InChIInChI=1S/C21H31N3O3/c1-13-9-14(2)22-18(13)20(26)23-7-5-21(6-8-23)10-17(21)19(25)24-11-15(3)27-16(4)12-24/h9,15-17,22H,5-8,10-12H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyZXVGGZBGUODHIL-IXDOHACOSA-N
MW373.50 g/mol
LogP2.51
Rot. Bonds2

About [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone (PubChem CID 125162928) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
PubChem CID125162928
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2C[C@@H](C)O[C@@H](C)C2)[nH]1
InChIInChI=1S/C21H31N3O3/c1-13-9-14(2)22-18(13)20(26)23-7-5-21(6-8-23)10-17(21)19(25)24-11-15(3)27-16(4)12-24/h9,15-17,22H,5-8,10-12H2,1-4H3/t15-,16+,17-/m1/s1
InChIKeyZXVGGZBGUODHIL-IXDOHACOSA-N
XLogP2.51
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 118754009
ethyl 4-[(2R)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 125168227
[(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 26277604
6-azaspiro[2.5]octan-2-yl-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958673
6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126467432
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[(2R)-6-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 42212419
(3,5-dimethyl-1H-pyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491533
[7-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 118756027
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)azepan-4-yl]acetic acid
CID 120950036
ethyl 4-[(2S)-6-(5-methylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 42317512
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone (CID 125162928) is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone.
What is the SMILES notation for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The canonical SMILES for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone is Cc1cc(C)c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2C[C@@H](C)O[C@@H](C)C2)[nH]1.
What is the InChIKey of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone?
The InChIKey is ZXVGGZBGUODHIL-IXDOHACOSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-13-9-14(2)22-18(13)20(26)23-7-5-21(6-8-23)10-17(21)19(25)24-11-15(3)27-16(4)12-24/h9,15-17,22H,5-8,10-12H2,1-4H3/t15-,16+,17-/m1/s1.
What are the key properties of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone?
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone has a molecular weight of 373.50 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2S)-6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]methanone is sourced from PubChem (CID 125162928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).