[(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium

C23H25F3N5O3+ — CID 170260463

IUPAC[(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium
SMILESC=[N+](C(=O)C1CN(c2ccc(C(F)(F)F)c3nccnc23)CC12CC2)C1CN[C@@H](C(=O)OC)C1
InChIInChI=1S/C23H25F3N5O3/c1-30(13-9-16(29-10-13)21(33)34-2)20(32)15-11-31(12-22(15)5-6-22)17-4-3-14(23(24,25)26)18-19(17)28-8-7-27-18/h3-4,7-8,13,15-16,29H,1,5-6,9-12H2,2H3/q+1/t13?,15?,16-/m1/s1
InChIKeyKCISNZXPPZZCNT-AVVWSFFYSA-N
MW476.48 g/mol
LogP2.01
Rot. Bonds4

About [(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium

[(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium (PubChem CID 170260463) has the molecular formula C23H25F3N5O3+ and a molecular weight of 476.48 g/mol. Its IUPAC name is [(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium.

Molecular Properties

Compound Name[(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium
PubChem CID170260463
Molecular FormulaC23H25F3N5O3+
Molecular Weight476.48 g/mol
Exact Mass476.19
IUPAC Name[(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium
SMILESC=[N+](C(=O)C1CN(c2ccc(C(F)(F)F)c3nccnc23)CC12CC2)C1CN[C@@H](C(=O)OC)C1
InChIInChI=1S/C23H25F3N5O3/c1-30(13-9-16(29-10-13)21(33)34-2)20(32)15-11-31(12-22(15)5-6-22)17-4-3-14(23(24,25)26)18-19(17)28-8-7-27-18/h3-4,7-8,13,15-16,29H,1,5-6,9-12H2,2H3/q+1/t13?,15?,16-/m1/s1
InChIKeyKCISNZXPPZZCNT-AVVWSFFYSA-N
XLogP2.01
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide
CID 146440447
N-[(1S,3R)-3-aminocyclohexyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide
CID 146440658
N-[2-(ethylaminomethyl)cyclopentyl]-5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carboxamide
CID 170260323
methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771131
tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]carbamate
CID 129240611
methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 98006342
methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 45075597
methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 53410543
methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 46739869
2-(3-hydroxyazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide
CID 129240993
methyl (2R,6R)-6-methyl-4-[8-(trifluoromethyl)quinolin-5-yl]morpholine-2-carboxylate
CID 156648946
methyl (2S,4R)-4-pyridin-2-yloxypyrrolidine-2-carboxylate
CID 24902885

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium?
The IUPAC name of [(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium (CID 170260463) is [(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium.
What is the SMILES notation for [(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium?
The canonical SMILES for [(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium is C=[N+](C(=O)C1CN(c2ccc(C(F)(F)F)c3nccnc23)CC12CC2)C1CN[C@@H](C(=O)OC)C1.
What is the InChIKey of [(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium?
The InChIKey is KCISNZXPPZZCNT-AVVWSFFYSA-N. The full InChI is InChI=1S/C23H25F3N5O3/c1-30(13-9-16(29-10-13)21(33)34-2)20(32)15-11-31(12-22(15)5-6-22)17-4-3-14(23(24,25)26)18-19(17)28-8-7-27-18/h3-4,7-8,13,15-16,29H,1,5-6,9-12H2,2H3/q+1/t13?,15?,16-/m1/s1.
What are the key properties of [(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium?
[(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium has a molecular weight of 476.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-methoxycarbonylpyrrolidin-3-yl]-methylidene-[5-[8-(trifluoromethyl)quinoxalin-5-yl]-5-azaspiro[2.4]heptane-7-carbonyl]azanium is sourced from PubChem (CID 170260463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).